5-chloro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 386965
• 分子式: C28H28ClN3O4
• 平均质量: 505.99262
• 单一同位素质量: 505.17683407
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)Cc1cccnc1
• InChI: InChI=1S/C28H28ClN3O4/c1-18-23-13-21(29)6-7-24(23)31-27(18)28(33)32(16-20-4-3-10-30-14-20)15-19-5-8-25(26(12-19)34-2)36-22-9-11-35-17-22/h3-8,10,12-14,22,31H,9,11,15-17H2,1-2H3
• InChIKey: KUZGRNDJVUQYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-3-methyl-N-(3-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1523743
• LogD (pH = 7.4): 4.223615
• Log P: 4.224625
• 摩尔折射率: 139.3446 cm^3
• 极化性: 54.488605 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.28
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7