N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 453329
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(c(CNC(=O)C2CN(CC2)CC)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CCN1CCC(C1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-2-24-9-7-14(12-24)18(25)23-11-13-4-3-8-22-19(13)26-17-6-5-15(20)10-16(17)21/h3-6,8,10,14H,2,7,9,11-12H2,1H3,(H,23,25)
• InChIKey: PQXVCPQHIHEXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1-ethylpyrrolidine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.77186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7464884
• LogD (pH = 7.4): 0.54944706
• Log P: 2.6351097
• 摩尔折射率: 94.5253 cm^3
• 极化性: 35.869053 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6