N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 659304
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23N3O2/c1-14-17-6-2-3-7-18(17)22-19(14)20(24)21-11-15-8-9-23(12-15)13-16-5-4-10-25-16/h2-7,10,15,22H,8-9,11-13H2,1H3,(H,21,24)
• InChIKey: UVRZGKSXAGFBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-indole-2-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.557538
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.44410616
• LogD (pH = 7.4): 1.3033023
• Log P: 2.4488614
• 摩尔折射率: 98.6111 cm^3
• 极化性: 38.445217 Å^3
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.47
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5