N-cyclopropyl-2-(morpholin-4-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: 392893
• 分子式: C25H23N3O2S
• 平均质量: 429.53402
• 单一同位素质量: 429.15109799
• SMILES: c1(c(C(=O)NC2CC2)ccc(n1)c1c2sc3c(c2ccc1)cccc3)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cccc2c1sc1c2cccc1)NC1CC1
• InChI: InChI=1S/C25H23N3O2S/c29-25(26-16-8-9-16)20-10-11-21(27-24(20)28-12-14-30-15-13-28)19-6-3-5-18-17-4-1-2-7-22(17)31-23(18)19/h1-7,10-11,16H,8-9,12-15H2,(H,26,29)
• InChIKey: NYUYGDCHUMYWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(morpholin-4-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-cyclopropyl-2-(morpholin-4-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: N-cyclopropyl-6-dibenzo[b,d]thien-4-yl-2-(4-morpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.351478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.766495
• LogD (pH = 7.4): 4.7839117
• Log P: 4.7841387
• 摩尔折射率: 123.2426 cm^3
• 极化性: 50.2261 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.73
• LOG S: -6.9
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4