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

• ChemBase编号: 718069
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(c(CNC(=O)CN2CCN(CCC2)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C20H24F2N4O2/c1-25-8-3-9-26(11-10-25)14-19(27)24-13-15-4-2-7-23-20(15)28-18-6-5-16(21)12-17(18)22/h2,4-7,12H,3,8-11,13-14H2,1H3,(H,24,27)
• InChIKey: NCOGKMWXGBVSAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0964938
• LogD (pH = 7.4): 0.641628
• Log P: 1.8789148
• 摩尔折射率: 103.1499 cm^3
• 极化性: 39.229343 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6