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

• ChemBase编号: 441236
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(C(=O)N(Cc2noc3c2CCCC3)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-23(13-17-16-7-2-3-8-18(16)27-22-17)20(26)14-10-19(25)24(11-14)12-15-6-4-5-9-21-15/h4-6,9,14H,2-3,7-8,10-13H2,1H3
• InChIKey: YEQDVIDWUJICBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6205518
• LogD (pH = 7.4): 0.6380116
• Log P: 0.63823915
• 摩尔折射率: 99.8357 cm^3
• 极化性: 37.94283 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.91
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5