15-methyl-13-oxo-N-(oxolan-2-ylmethyl)-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: 552512
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: c12n(c(cc(=O)c1C(=O)NCC1OCCC1)C)c1c(SC(C2)c2cnccc2)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1cccnc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H25N3O3S/c1-16-12-21(29)24(25(30)27-15-18-7-5-11-31-18)20-13-23(17-6-4-10-26-14-17)32-22-9-3-2-8-19(22)28(16)20/h2-4,6,8-10,12,14,18,23H,5,7,11,13,15H2,1H3,(H,27,30)
• InChIKey: RCGFHUYZVGODRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-13-oxo-N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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: 11-methyl-9-oxo-6-(3-pyridinyl)-N-(tetrahydro-2-furanylmethyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.871601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6704884
• LogD (pH = 7.4): 2.743122
• Log P: 2.7441533
• 摩尔折射率: 129.2267 cm^3
• 极化性: 48.28716 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.41
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4