2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 833207
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: C(=O)(c1c(c2cc(c(cc2)OC)CO)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccc(c(c1)CO)OC
• InChI: InChI=1S/C22H29NO4/c1-14(2)23(15(3)4)22(25)21-18(8-7-9-20(21)27-6)16-10-11-19(26-5)17(12-16)13-24/h7-12,14-15,24H,13H2,1-6H3
• InChIKey: IVZXUEWQZNCSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-4-methoxyphenyl]-N,N-diisopropyl-6-methoxybenzamide
• 别名: 3'-(hydroxymethyl)-N,N-diisopropyl-3,4'-dimethoxybiphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.627615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3825371
• LogD (pH = 7.4): 3.3825371
• Log P: 3.3825374
• 摩尔折射率: 108.1431 cm^3
• 极化性: 42.654358 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7