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

• ChemBase编号: 512271
• 分子式: C30H32ClN3O4
• 平均质量: 534.04578
• 单一同位素质量: 533.2081342
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1cc(OCC2OCCCC2)c(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OCC1CCCCO1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)Cc1ccncc1
• InChI: InChI=1S/C30H32ClN3O4/c1-20-25-16-23(31)7-8-26(25)33-29(20)30(35)34(17-21-10-12-32-13-11-21)18-22-6-9-27(36-2)28(15-22)38-19-24-5-3-4-14-37-24/h6-13,15-16,24,33H,3-5,14,17-19H2,1-2H3
• InChIKey: ZBOAWNYGRONBSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.389178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.076959
• LogD (pH = 7.4): 5.1849365
• Log P: 5.1865563
• 摩尔折射率: 148.5902 cm^3
• 极化性: 58.17084 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -7.29
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8