(2R)-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 782259
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc2N(C(=O)COc2cc1)CC
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1ccc2c(c1)N(CC)C(=O)CO2
• InChI: InChI=1S/C16H21N3O4/c1-2-18-13-8-11(5-6-14(13)23-10-15(18)21)17-16(22)19-7-3-4-12(19)9-20/h5-6,8,12,20H,2-4,7,9-10H2,1H3,(H,17,22)/t12-/m1/s1
• InChIKey: NGOMVCVQJOVKJY-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2R)-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.63685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10246745
• LogD (pH = 7.4): 0.10246722
• Log P: 0.102467455
• 摩尔折射率: 85.5262 cm^3
• 极化性: 32.17175 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.97
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3