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

• ChemBase编号: 717430
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(C(=O)N)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC(C(=O)N)(C)C)C
• InChI: InChI=1S/C18H26N4O4/c1-18(2,17(19)25)20-15(23)9-12-10-26-14-7-6-11(16(24)21(3)4)8-13(14)22(12)5/h6-8,12H,9-10H2,1-5H3,(H2,19,25)(H,20,23)
• InChIKey: CSXMNXJGATVXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-carbamoyl-1-methylethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(1-carbamoyl-1-methylethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-amino-1,1-dimethyl-2-oxoethyl)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: 12.1286955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08584846
• LogD (pH = 7.4): -0.08585392
• Log P: -0.08584672
• 摩尔折射率: 98.1397 cm^3
• 极化性: 36.982147 Å^3
• 极化表面积: 104.97 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: -0.93
• LOG S: -2.36
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5