N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide

• ChemBase编号: 460163
• 分子式: C33H34N4O4S
• 平均质量: 582.71246
• 单一同位素质量: 582.23007659
• SMILES: c1(nc(c2c3sc4c(c3ccc2)cccc4)ccc1C(=O)NCc1cc(c(cc1)OC)OC)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc(ccc1C(=O)NCc1ccc(c(c1)OC)OC)c1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C33H34N4O4S/c1-40-28-13-10-22(20-29(28)41-2)21-34-33(39)26-11-12-27(35-32(26)37-16-14-36(15-17-37)18-19-38)25-8-5-7-24-23-6-3-4-9-30(23)42-31(24)25/h3-13,20,38H,14-19,21H2,1-2H3,(H,34,39)
• InChIKey: YIXISCULTDCSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide
• 别名: 6-dibenzo[b,d]thien-4-yl-N-(3,4-dimethoxybenzyl)-2-[4-(2-hydroxyethyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.20876
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.3083134
• LogD (pH = 7.4): 4.8516536
• Log P: 5.103223
• 摩尔折射率: 166.8383 cm^3
• 极化性: 67.01723 Å^3
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.86
• LOG S: -6.37
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 7