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

• ChemBase编号: 764301
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(O)(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCC(O)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,24)11-19-16(22)9-13-10-25-15-7-6-12(17(23)20(3)4)8-14(15)21(13)5/h6-8,13,24H,9-11H2,1-5H3,(H,19,22)
• InChIKey: UJSGDSUYGYCYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxy-2-methylpropyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-hydroxy-2-methylpropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-hydroxy-2-methylpropyl)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: 14.776548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24863045
• LogD (pH = 7.4): 0.2486321
• Log P: 0.24863213
• 摩尔折射率: 96.375 cm^3
• 极化性: 36.370964 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.48
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5