(1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 668033
• 分子式: C28H32N4O2S2
• 平均质量: 520.70928
• 单一同位素质量: 520.19666828
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C28H32N4O2S2/c1-21-29-26(20-35-21)28(33)32-13-11-31(12-14-32)15-16-34-24-9-7-22(8-10-24)18-30(2)19-25-17-23-5-3-4-6-27(23)36-25/h3-10,17,20H,11-16,18-19H2,1-2H3
• InChIKey: KOYIZOSCXLAZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: (1-benzothien-2-ylmethyl)methyl[4-(2-{4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}ethoxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60306215
• LogD (pH = 7.4): 3.148216
• Log P: 4.6044493
• 摩尔折射率: 147.0887 cm^3
• 极化性: 57.631077 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.35
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9