N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-cyclopentyl-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 413097
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cc3c(non3)cc2)C)C1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H22N4O3/c1-21(10-12-6-7-15-16(8-12)20-25-19-15)18(24)13-9-17(23)22(11-13)14-4-2-3-5-14/h6-8,13-14H,2-5,9-11H2,1H3
• InChIKey: OVOJSSLJGLCCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-cyclopentyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-cyclopentyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-cyclopentyl-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0923258
• LogD (pH = 7.4): 1.0923259
• Log P: 1.0923259
• 摩尔折射率: 91.9587 cm^3
• 极化性: 36.040382 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4