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

• ChemBase编号: 478371
• 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)NCCNC(=O)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCNC(=O)C
• InChI: InChI=1S/C18H26N4O4/c1-12(23)19-7-8-20-17(24)10-14-11-26-16-6-5-13(18(25)21(2)3)9-15(16)22(14)4/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: DPOQDXFCKXSIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-acetamidoethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-acetamidoethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(acetylamino)ethyl]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: 14.949633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7365564
• LogD (pH = 7.4): -0.7365548
• Log P: -0.73655474
• 摩尔折射率: 98.4193 cm^3
• 极化性: 36.982147 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.65
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6