N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 537302
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(C(=O)N(Cc2noc(c2)C2CC2)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-22(11-16-9-17(26-21-16)13-5-6-13)19(25)14-8-18(24)23(10-14)12-15-4-2-3-7-20-15/h2-4,7,9,13-14H,5-6,8,10-12H2,1H3
• InChIKey: IAGDPHNKWDVJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.027534744
• LogD (pH = 7.4): 0.04499434
• Log P: 0.045221888
• 摩尔折射率: 94.6651 cm^3
• 极化性: 36.18484 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -1.26
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6