N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 605026
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(CN(C(=O)c2cc(CCC(O)(C)C)ccc2)C)c(onc1C)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-13-17(14(2)24-20-13)12-21(5)18(22)16-8-6-7-15(11-16)9-10-19(3,4)23/h6-8,11,23H,9-10,12H2,1-5H3
• InChIKey: APDAHFMVKVWLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3541775
• LogD (pH = 7.4): 2.3542194
• Log P: 2.3542202
• 摩尔折射率: 95.9545 cm^3
• 极化性: 35.696728 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.76
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6