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

• ChemBase编号: 465224
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(n1C)cccc2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-21-15-5-3-2-4-14(15)20-16(21)8-9-19-18(24)12-10-17(23)22(11-12)13-6-7-13/h2-5,12-13H,6-11H2,1H3,(H,19,24)
• InChIKey: BYHBZZQGPNSTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.64425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27437118
• LogD (pH = 7.4): 0.4468422
• Log P: 0.4496033
• 摩尔折射率: 89.6168 cm^3
• 极化性: 35.776806 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5