N-[(3R,5S)-5-[(2,1,3-benzoxadiazol-5-ylmethyl)carbamoyl]pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 409226
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c1(C(=O)N[C@@H]2C[C@H](NC2)C(=O)NCc2cc3c(non3)cc2)c(onc1C)C
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1c(C)noc1C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C18H20N6O4/c1-9-16(10(2)27-22-9)18(26)21-12-6-15(19-8-12)17(25)20-7-11-3-4-13-14(5-11)24-28-23-13/h3-5,12,15,19H,6-8H2,1-2H3,(H,20,25)(H,21,26)/t12-,15+/m1/s1
• InChIKey: WKXPXSFLYOWIBK-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-[(2,1,3-benzoxadiazol-5-ylmethyl)carbamoyl]pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-[(2,1,3-benzoxadiazol-5-ylmethyl)carbamoyl]pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-((3R,5S)-5-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]carbonyl}pyrrolidin-3-yl)-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.24
• 极化表面积: 135.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 3
• Log P: -0.09

JChem

• 摩尔折射率: 99.7455 cm^3
• 极化性: 38.048767 Å^3
• 极化表面积: 135.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.398372
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5209846
• LogD (pH = 7.4): -2.0358777
• Log P: -0.49199364