N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 430243
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(CC1OCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cc(C)nc(c1)C)CC1CCCO1
• InChI: InChI=1S/C22H28N2O3/c1-16-13-19(14-17(2)23-16)22(25)24(15-21-5-4-12-27-21)11-10-18-6-8-20(26-3)9-7-18/h6-9,13-14,21H,4-5,10-12,15H2,1-3H3
• InChIKey: VHOLBJWZWCKMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.517937
• LogD (pH = 7.4): 2.589365
• Log P: 2.5903583
• 摩尔折射率: 106.0414 cm^3
• 极化性: 40.756775 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7