N,N-diethyl-15-methyl-13-oxo-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: 639494
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C)CC
• InChI: InChI=1S/C24H25N3O2S/c1-4-26(5-2)24(29)23-19-14-22(17-9-8-12-25-15-17)30-21-11-7-6-10-18(21)27(19)16(3)13-20(23)28/h6-13,15,22H,4-5,14H2,1-3H3
• InChIKey: RFBCHCKIIKFHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-15-methyl-13-oxo-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: N,N-diethyl-15-methyl-13-oxo-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-diethyl-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): 3.1891909
• LogD (pH = 7.4): 3.261825
• Log P: 3.2628562
• 摩尔折射率: 125.3659 cm^3
• 极化性: 46.48243 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.36
• LOG S: -4.04
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2