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

• ChemBase编号: 369697
• 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)NCC(=O)N(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCC(=O)N(C)C
• InChI: InChI=1S/C18H26N4O4/c1-20(2)17(24)10-19-16(23)9-13-11-26-15-7-6-12(18(25)21(3)4)8-14(15)22(13)5/h6-8,13H,9-11H2,1-5H3,(H,19,23)
• InChIKey: VVYCOPIRCMFCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(dimethylcarbamoyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(dimethylcarbamoyl)methylcarbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(dimethylamino)-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: 12.567579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6400264
• LogD (pH = 7.4): -0.64002734
• Log P: -0.6400247
• 摩尔折射率: 98.7259 cm^3
• 极化性: 36.982147 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: -1.24
• LOG S: -2.09
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5