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

• ChemBase编号: 863461
• 分子式: C18H18F2N2O3
• 平均质量: 348.3439264
• 单一同位素质量: 348.12854889
• SMILES: C1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N2O3/c1-24-11-18(6-7-18)17(23)22-10-12-3-2-8-21-16(12)25-13-4-5-14(19)15(20)9-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: BVIZDRBFPATANQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.51971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7784379
• LogD (pH = 7.4): 2.7785017
• Log P: 2.778503
• 摩尔折射率: 87.2315 cm^3
• 极化性: 33.248165 Å^3
• 极化表面积: 60.45 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: 1.31
• LOG S: -2.86
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7