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

• ChemBase编号: 638203
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C(CC)CC)C)C
• Canonical SMILES: CCC(N(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C)CC
• InChI: InChI=1S/C20H31N3O3/c1-7-15(8-2)23(6)19(24)12-16-13-26-18-10-9-14(20(25)21(3)4)11-17(18)22(16)5/h9-11,15-16H,7-8,12-13H2,1-6H3
• InChIKey: YLVJQNZOIVKAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-{[methyl(pentan-3-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-{[methyl(pentan-3-yl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(1-ethylpropyl)(methyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2836843
• LogD (pH = 7.4): 2.2836862
• Log P: 2.2836864
• 摩尔折射率: 104.1378 cm^3
• 极化性: 39.4013 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6