N-(2-methyl-1-benzofuran-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 834274
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-16-14-18-4-2-5-19(20(18)27-16)23-21(26)25-11-3-10-24(12-13-25)15-17-6-8-22-9-7-17/h2,4-9,14H,3,10-13,15H2,1H3,(H,23,26)
• InChIKey: QSIDWYPQZUDNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.467344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14612378
• LogD (pH = 7.4): 1.7668159
• Log P: 2.0973275
• 摩尔折射率: 106.7531 cm^3
• 极化性: 41.18947 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.34
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3