N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 741803
• 分子式: C20H14F2N4O2
• 平均质量: 380.3475664
• 单一同位素质量: 380.10848215
• SMILES: c1(c(CNC(=O)c2cc3nc[nH]c3cc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H14F2N4O2/c21-15-5-4-14(9-16(15)22)28-20-13(2-1-7-23-20)10-24-19(27)12-3-6-17-18(8-12)26-11-25-17/h1-9,11H,10H2,(H,24,27)(H,25,26)
• InChIKey: DJRJSZAGQDYKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.12314
• LogD (pH = 7.4): 3.2193317
• Log P: 3.2207696
• 摩尔折射率: 98.3864 cm^3
• 极化性: 37.68749 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5