N-(2-methyl-1-benzofuran-5-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 601486
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H24N4O2/c1-15-12-19(6-7-22-15)24-8-3-9-25(11-10-24)21(26)23-18-4-5-20-17(14-18)13-16(2)27-20/h4-7,12-14H,3,8-11H2,1-2H3,(H,23,26)
• InChIKey: TZSJNJAAYDWSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-5-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-5-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-5-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94740826
• LogD (pH = 7.4): 1.1423562
• Log P: 2.3953447
• 摩尔折射率: 107.2305 cm^3
• 极化性: 40.71611 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 2