N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyloxolane-2-carboxamide

• ChemBase编号: 365568
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)C2(OCCC2)C)cccn1
• Canonical SMILES: O=C(C1(C)CCCO1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-20(11-7-13-25-20)19(24)22-14-17-10-6-12-21-18(17)23(2)15-16-8-4-3-5-9-16/h3-6,8-10,12H,7,11,13-15H2,1-2H3,(H,22,24)
• InChIKey: XYRJIMDVZGBCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyloxolane-2-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyloxolane-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methyltetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.908215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3149815
• LogD (pH = 7.4): 2.9798787
• Log P: 3.003561
• 摩尔折射率: 99.626 cm^3
• 极化性: 37.902176 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.47
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6