15-methyl-13-oxo-N,N-bis(prop-2-en-1-yl)-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 488593
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C)CC=C
• InChI: InChI=1S/C26H25N3O2S/c1-4-13-28(14-5-2)26(31)25-21-16-24(19-9-8-12-27-17-19)32-23-11-7-6-10-20(23)29(21)18(3)15-22(25)30/h4-12,15,17,24H,1-2,13-14,16H2,3H3
• InChIKey: IOIHRIQRRSNDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-13-oxo-N,N-bis(prop-2-en-1-yl)-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: 15-methyl-13-oxo-N,N-bis(prop-2-en-1-yl)-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: N,N-diallyl-11-methyl-9-oxo-6-(3-pyridinyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9380739
• LogD (pH = 7.4): 4.010709
• Log P: 4.0117397
• 摩尔折射率: 134.1941 cm^3
• 极化性: 49.690247 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.66
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6