N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 857596
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2CN(CC2)C)cccn1
• Canonical SMILES: CN1CCC(C1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-4-7-15(2)18(14)25-20-16(8-5-10-21-20)12-22-19(24)17-9-11-23(3)13-17/h4-8,10,17H,9,11-13H2,1-3H3,(H,22,24)
• InChIKey: FJGYNCKEEQLOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpyrrolidine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-1-methyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.244934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27931586
• LogD (pH = 7.4): 1.1947948
• Log P: 3.0197406
• 摩尔折射率: 99.4263 cm^3
• 极化性: 38.185753 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5