1-cyclopropyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 449943
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CC(C(=O)N(Cc2noc3c2CCCC3)C)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H23N3O3/c1-19(10-14-13-4-2-3-5-15(13)23-18-14)17(22)11-8-16(21)20(9-11)12-6-7-12/h11-12H,2-10H2,1H3
• InChIKey: JCCVFDXIKPRIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-5-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.97
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.17

JChem

• 摩尔折射率: 85.1134 cm^3
• 极化性: 32.224564 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51553
• LogD (pH = 7.4): 0.51553106
• Log P: 0.51553106