N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 527358
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H25N5O2/c1-3-18-15(2)16-7-4-8-17(19(16)28-18)24-21(27)26-12-6-11-25(13-14-26)20-22-9-5-10-23-20/h4-5,7-10H,3,6,11-14H2,1-2H3,(H,24,27)
• InChIKey: QBCUXJKACCKTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.25

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.464561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.270683
• LogD (pH = 7.4): 3.2728033
• Log P: 3.2728665
• 摩尔折射率: 110.9714 cm^3
• 极化性: 41.671032 Å^3
• 极化表面积: 74.5 Å^2