(2S)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 438858
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Nc2cc3c(NC(=O)CO3)cc2)CCC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCC[C@H]1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O4/c1-10(2)16-21-17(27-22-16)13-4-3-7-23(13)18(25)19-11-5-6-12-14(8-11)26-9-15(24)20-12/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,19,25)(H,20,24)/t13-/m0/s1
• InChIKey: ABYGQVIQHWDIIB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.65541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3140728
• LogD (pH = 7.4): 2.3140497
• Log P: 2.314073
• 摩尔折射率: 99.826 cm^3
• 极化性: 36.228695 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.97
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3