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

• ChemBase编号: 456302
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(CC1N(c2cc(C(=O)N(C)C)ccc2OC1)C)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)23(14(3)4)19(24)11-16-12-26-18-9-8-15(20(25)21(5)6)10-17(18)22(16)7/h8-10,13-14,16H,11-12H2,1-7H3
• InChIKey: GKUGQZYKNKYNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[bis(propan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[(diisopropylcarbamoyl)methyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(diisopropylamino)-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): 2.0120225
• LogD (pH = 7.4): 2.0120244
• Log P: 2.0120244
• 摩尔折射率: 104.2572 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5