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

• ChemBase编号: 790037
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCC(C)(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCCC(C)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-21(2,3)10-7-11-22-19(25)13-16-14-27-18-9-8-15(20(26)23(4)5)12-17(18)24(16)6/h8-9,12,16H,7,10-11,13-14H2,1-6H3,(H,22,25)
• InChIKey: ZUEZCYKAWGCWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4,4-dimethylpentyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(4,4-dimethylpentyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(4,4-dimethylpentyl)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: 15.506856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5971148
• LogD (pH = 7.4): 2.5971162
• Log P: 2.5971165
• 摩尔折射率: 108.524 cm^3
• 极化性: 41.240402 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7