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

• ChemBase编号: 858739
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CC1OCCC1)c1cc(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cc(C)nc(c1)C)CC1CCCO1
• InChI: InChI=1S/C21H26N2O3/c1-15-11-18(12-16(2)22-15)21(24)23(14-20-5-4-10-26-20)13-17-6-8-19(25-3)9-7-17/h6-9,11-12,20H,4-5,10,13-14H2,1-3H3
• InChIKey: KXFPNNICZDKVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-(4-methoxybenzyl)-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): 2.2306342
• LogD (pH = 7.4): 2.300724
• Log P: 2.301697
• 摩尔折射率: 101.2864 cm^3
• 极化性: 38.913635 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6