N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-2,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-indole-7-carboxamide

• ChemBase编号: 845082
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1)C)C
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cccc2c1[nH]c(c2C)C)CC1CCCO1
• InChI: InChI=1S/C29H32N2O5/c1-19-20(2)30-28-24(19)9-4-10-25(28)29(32)31(17-22-7-5-13-34-22)16-21-11-12-26(33-3)27(15-21)36-18-23-8-6-14-35-23/h4,6,8-12,14-15,22,30H,5,7,13,16-18H2,1-3H3
• InChIKey: WLLKRJOJRBJQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-2,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-2,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-indole-7-carboxamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-2,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.07962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.695422
• LogD (pH = 7.4): 4.695422
• Log P: 4.695422
• 摩尔折射率: 139.0044 cm^3
• 极化性: 53.985764 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.37
• LOG S: -6.71
• 极化表面积: 76.93 Å^2
• 可自由旋转的化学键: 8