N-(1,4-dioxan-2-ylmethyl)-15-methyl-13-oxo-9-(pyridin-2-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 790086
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: c12n(c(cc(=O)c1C(=O)NCC1OCCOC1)C)c1c(SC(C2)c2ncccc2)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccccn1)C(=O)NCC1OCCOC1
• InChI: InChI=1S/C25H25N3O4S/c1-16-12-21(29)24(25(30)27-14-17-15-31-10-11-32-17)20-13-23(18-6-4-5-9-26-18)33-22-8-3-2-7-19(22)28(16)20/h2-9,12,17,23H,10-11,13-15H2,1H3,(H,27,30)
• InChIKey: PCJLPONCNGGAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-15-methyl-13-oxo-9-(pyridin-2-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: N-(1,4-dioxan-2-ylmethyl)-15-methyl-13-oxo-9-(pyridin-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-11-methyl-9-oxo-6-(2-pyridinyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.809756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2308187
• LogD (pH = 7.4): 2.2494948
• Log P: 2.2497385
• 摩尔折射率: 130.3623 cm^3
• 极化性: 48.9898 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.72
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4