N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 837889
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC(N1CCCC1)c1occc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C19H22N4O2/c1-22-13-21-15-11-14(6-7-16(15)22)19(24)20-12-17(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,13,17H,2-3,8-9,12H2,1H3,(H,20,24)
• InChIKey: MUKQTMBRQOFWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45459798
• LogD (pH = 7.4): 1.3224574
• Log P: 1.8264252
• 摩尔折射率: 96.0741 cm^3
• 极化性: 37.540638 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.43
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5