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

• ChemBase编号: 833500
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC(=O)N)C)C
• Canonical SMILES: CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC(=O)N
• InChI: InChI=1S/C17H24N4O4/c1-19(2)17(24)11-5-6-14-13(7-11)21(4)12(10-25-14)8-16(23)20(3)9-15(18)22/h5-7,12H,8-10H2,1-4H3,(H2,18,22)
• InChIKey: VXXKHWGKWDVGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(carbamoylmethyl)(methyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[carbamoylmethyl(methyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-amino-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: 15.585695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8637024
• LogD (pH = 7.4): -0.8637008
• Log P: -0.8637008
• 摩尔折射率: 93.8292 cm^3
• 极化性: 35.151176 Å^3
• 极化表面积: 96.18 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: -1.22
• LOG S: -2.01
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 5