N-[1-(2,4-dimethoxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 686697
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: COc1cc(OC)ccc1C(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C23H31NO4/c1-16(20-12-11-19(27-5)15-21(20)28-6)24(4)22(25)18-9-7-17(8-10-18)13-14-23(2,3)26/h7-12,15-16,26H,13-14H2,1-6H3
• InChIKey: NZPYVPKHMUREPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethoxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[1-(2,4-dimethoxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[1-(2,4-dimethoxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7599757
• LogD (pH = 7.4): 3.7599757
• Log P: 3.7599757
• 摩尔折射率: 112.1165 cm^3
• 极化性: 43.057682 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.26
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8