5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 775045
• 分子式: C25H23ClN4O2
• 平均质量: 446.92872
• 单一同位素质量: 446.15095368
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H23ClN4O2/c1-13-11-27-15(3)24(29-13)16-4-7-22-17(8-16)9-19(32-22)12-28-25(31)23-14(2)20-10-18(26)5-6-21(20)30-23/h4-8,10-11,19,30H,9,12H2,1-3H3,(H,28,31)
• InChIKey: VNHJDFDCTRJRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.440077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7879338
• LogD (pH = 7.4): 3.787967
• Log P: 3.7879677
• 摩尔折射率: 124.0085 cm^3
• 极化性: 49.754166 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 4.94
• LOG S: -8.12
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4