N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 722136
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12nc([nH]c2cccc1C(=O)NCC1CN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H22N4O2/c1-13-21-17-6-2-5-16(18(17)22-13)19(24)20-10-14-7-8-23(11-14)12-15-4-3-9-25-15/h2-6,9,14H,7-8,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HOUKIGIJRXAKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.534499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6641191
• LogD (pH = 7.4): 0.2786071
• Log P: 1.3259997
• 摩尔折射率: 95.9571 cm^3
• 极化性: 37.547348 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5