N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 739979
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(CNC(=O)C2N(CC=C)CCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: C=CCN1CCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O2/c1-2-12-24-13-6-9-17(24)19(25)23-14-15-7-5-11-22-20(15)26-18-10-4-3-8-16(18)21/h2-5,7-8,10-11,17H,1,6,9,12-14H2,(H,23,25)
• InChIKey: BLPBTBAJNDECCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: 1-allyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}prolinamide

理论计算性质

JChem

• Acid pKa: 14.231597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3765826
• LogD (pH = 7.4): 2.9228442
• Log P: 3.178137
• 摩尔折射率: 98.467 cm^3
• 极化性: 37.75184 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7