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

• ChemBase编号: 834501
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CC(C(=O)N(Cc2noc3c2CCCC3)C)C1)C(C)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C17H25N3O3/c1-11(2)20-9-12(8-16(20)21)17(22)19(3)10-14-13-6-4-5-7-15(13)23-18-14/h11-12H,4-10H2,1-3H3
• InChIKey: XSLHSSZCDDFGGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82334846
• LogD (pH = 7.4): 0.8233495
• Log P: 0.82334954
• 摩尔折射率: 87.0696 cm^3
• 极化性: 32.93999 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.11
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4