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

• ChemBase编号: 634670
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C(C(=O)NC)(C)C)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C)(C)C
• InChI: InChI=1S/C20H30N4O4/c1-20(2,19(27)21-3)24(7)17(25)11-14-12-28-16-9-8-13(18(26)22(4)5)10-15(16)23(14)6/h8-10,14H,11-12H2,1-7H3,(H,21,27)
• InChIKey: CJAGMOWTPPHUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({methyl[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({methyl[1-methyl-1-(methylcarbamoyl)ethyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[[1,1-dimethyl-2-(methylamino)-2-oxoethyl](methyl)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: 15.248053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36150372
• LogD (pH = 7.4): 0.3615054
• Log P: 0.36150542
• 摩尔折射率: 107.9331 cm^3
• 极化性: 40.647762 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.93
• LOG S: -2.56
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5