3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide

• ChemBase编号: 732731
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@@H]1N1CCCC1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H24N4O3/c23-17(19-14-11-25-12-16(14)21-8-3-4-9-21)7-10-22-15-6-2-1-5-13(15)20-18(22)24/h1-2,5-6,14,16H,3-4,7-12H2,(H,19,23)(H,20,24)/t14-,16-/m0/s1
• InChIKey: DLKPBPUMWJCYMX-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide
• IUPAC传统名: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanamide
• 别名: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.847788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8549865
• LogD (pH = 7.4): -0.087172896
• Log P: 0.64761394
• 摩尔折射率: 94.5886 cm^3
• 极化性: 36.01265 Å^3
• 极化表面积: 73.91 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: 1.14
• LOG S: -2.69
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 5