N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 608814
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCC1CN(Cc3occc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H20N4O3/c23-17(13-3-4-15-16(8-13)21-18(24)20-15)19-9-12-5-6-22(10-12)11-14-2-1-7-25-14/h1-4,7-8,12H,5-6,9-11H2,(H,19,23)(H2,20,21,24)
• InChIKey: SESNZAWOTWVRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.509852
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7471098
• LogD (pH = 7.4): 0.01149216
• Log P: 1.0888404
• 摩尔折射率: 96.5427 cm^3
• 极化性: 34.92787 Å^3
• 极化表面积: 86.61 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: 3
• Log P: 0.98
• LOG S: -2.52
• 极化表面积: 94.13 Å^2
• 可自由旋转的化学键: 5