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

• ChemBase编号: 698467
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(CO)(CO)CC)C
• Canonical SMILES: CCC(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(CO)CO
• InChI: InChI=1S/C19H29N3O5/c1-5-19(11-23,12-24)20-17(25)9-14-10-27-16-7-6-13(18(26)21(2)3)8-15(16)22(14)4/h6-8,14,23-24H,5,9-12H2,1-4H3,(H,20,25)
• InChIKey: SPXJTHUSIGOFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-ethyl-1,3-dihydroxypropan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-ethyl-1,3-dihydroxypropan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[1,1-bis(hydroxymethyl)propyl]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: 12.699876
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.27575716
• LogD (pH = 7.4): -0.2757574
• Log P: -0.27575544
• 摩尔折射率: 102.4427 cm^3
• 极化性: 38.858658 Å^3
• 极化表面积: 102.34 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: 5
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.74
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 7