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

• ChemBase编号: 694515
• 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)NCCC(C)(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCC(C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,3)9-10-21-18(24)12-15-13-26-17-8-7-14(19(25)22(4)5)11-16(17)23(15)6/h7-8,11,15H,9-10,12-13H2,1-6H3,(H,21,24)
• InChIKey: WZMSMFVTHPZFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,3-dimethylbutyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(3,3-dimethylbutyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(3,3-dimethylbutyl)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: 15.456179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.152546
• LogD (pH = 7.4): 2.1525476
• Log P: 2.1525476
• 摩尔折射率: 103.923 cm^3
• 极化性: 39.4013 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.48
• LOG S: -3.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6