12-[4-(dimethylamino)azepane-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 758038
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CCC(N(C)C)CCC1)cc3
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2)C
• InChI: InChI=1S/C20H25N3O2S/c1-22(2)14-4-3-10-23(11-8-14)20(25)13-5-6-17-16(12-13)15-7-9-21-19(24)18(15)26-17/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,21,24)
• InChIKey: UGHMFNFMEHLURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[4-(dimethylamino)azepane-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-[4-(dimethylamino)azepane-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-{[4-(dimethylamino)-1-azepanyl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.074182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4986951
• LogD (pH = 7.4): -0.42679456
• Log P: 1.9380761
• 摩尔折射率: 105.4344 cm^3
• 极化性: 40.65971 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2