3-({[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 602596
• 分子式: C18H27N3O6
• 平均质量: 381.42348
• 单一同位素质量: 381.1899856
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(CO)(CO)CO)C
• Canonical SMILES: OCC(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(CO)CO
• InChI: InChI=1S/C18H27N3O6/c1-20(2)17(26)12-4-5-15-14(6-12)21(3)13(8-27-15)7-16(25)19-18(9-22,10-23)11-24/h4-6,13,22-24H,7-11H2,1-3H3,(H,19,25)
• InChIKey: RYMVGWIHXHLHHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.031316
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.8451896
• LogD (pH = 7.4): -1.8451968
• Log P: -1.8451878
• 摩尔折射率: 99.4624 cm^3
• 极化性: 37.69435 Å^3
• 极化表面积: 122.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.31
• LOG S: -2.17
• 极化表面积: 122.57 Å^2
• 可自由旋转的化学键: 7