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

• ChemBase编号: 463955
• 分子式: C26H29N3O3S2
• 平均质量: 495.65676
• 单一同位素质量: 495.1650338
• SMILES: c12n(c(cc(=O)c1C(=O)NCCN1CCOCC1)C)c1c(SC(C2)c2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1sccc1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C26H29N3O3S2/c1-17-7-14-33-25(17)23-16-20-24(26(31)27-8-9-28-10-12-32-13-11-28)21(30)15-18(2)29(20)19-5-3-4-6-22(19)34-23/h3-7,14-15,23H,8-13,16H2,1-2H3,(H,27,31)
• InChIKey: YEVCIGHFNXFHTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.464685
• LogD (pH = 7.4): 3.7641492
• Log P: 3.7696836
• 摩尔折射率: 142.2306 cm^3
• 极化性: 52.969494 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.63
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5