5-chloro-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 697465
• 分子式: C28H29ClN2O5
• 平均质量: 508.99326
• 单一同位素质量: 508.17649972
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)CC1CCCO1
• InChI: InChI=1S/C28H29ClN2O5/c1-18-23-14-20(29)8-9-24(23)30-27(18)28(32)31(16-21-5-3-11-34-21)15-19-7-10-25(33-2)26(13-19)36-17-22-6-4-12-35-22/h4,6-10,12-14,21,30H,3,5,11,15-17H2,1-2H3
• InChIKey: BYYPXHCCNRAJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[3-(2-furylmethoxy)-4-methoxybenzyl]-3-methyl-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.393112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0199065
• LogD (pH = 7.4): 5.0199065
• Log P: 5.019907
• 摩尔折射率: 138.537 cm^3
• 极化性: 54.098495 Å^3
• 极化表面积: 76.93 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: 5.8
• LOG S: -6.85
• 极化表面积: 76.93 Å^2
• 可自由旋转的化学键: 8