N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 523302
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NC(=O)CCN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(=O)[nH]2)CCN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H25N5O3/c25-17(20-13-5-6-15-16(11-13)22-19(27)21-15)7-10-23-8-1-3-14(12-23)24-9-2-4-18(24)26/h5-6,11,14H,1-4,7-10,12H2,(H,20,25)(H2,21,22,27)
• InChIKey: YAOQKWFCMJDKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide
• 别名: N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• 摩尔折射率: 105.383 cm^3
• 极化性: 38.371902 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.661322
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4267101
• LogD (pH = 7.4): -0.6756927
• Log P: 0.4497373

Provided by Chembridge

• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.52