1-cyclopropyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 526771
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc2c(n1C)cccc2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-22-16-6-3-2-5-15(16)21-17(22)7-4-10-20-19(25)13-11-18(24)23(12-13)14-8-9-14/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,20,25)
• InChIKey: FOEGVNLPYFTATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.84
• LOG S: -2.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.55406135
• LogD (pH = 7.4): 0.7353269
• Log P: 0.7382645
• 摩尔折射率: 94.3718 cm^3
• 极化性: 37.618324 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.705383
• 质子受体: 3
• 质子供体: 1