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

• ChemBase编号: 487417
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(CO)(CO)C)C
• Canonical SMILES: OCC(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(CO)C
• InChI: InChI=1S/C18H27N3O5/c1-18(10-22,11-23)19-16(24)8-13-9-26-15-6-5-12(17(25)20(2)3)7-14(15)21(13)4/h5-7,13,22-23H,8-11H2,1-4H3,(H,19,24)
• InChIKey: HEPIWCIHRVAUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -1.17
• LOG S: -2.17
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 97.9187 cm^3
• 极化性: 37.02778 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.721944
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7982795
• LogD (pH = 7.4): -0.7982797
• Log P: -0.79827785