N,N,4-trimethyl-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 529808
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCN1C(=O)OCC1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCN1CCOC1=O)C
• InChI: InChI=1S/C19H26N4O5/c1-21(2)18(25)13-4-5-16-15(10-13)22(3)14(12-28-16)11-17(24)20-6-7-23-8-9-27-19(23)26/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: PWEZZPSGKHNRAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-(2-oxo-2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.071208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06511414
• LogD (pH = 7.4): -0.06511252
• Log P: -0.06511249
• 摩尔折射率: 102.9706 cm^3
• 极化性: 38.83044 Å^3
• 极化表面积: 91.42 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: 1
• Log P: -1.1
• LOG S: -2.42
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6