N-(5-acetyl-2-methoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 725813
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCN(CC1)c1ccncc1C)C(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-15-14-22-8-7-19(15)24-9-4-10-25(12-11-24)21(27)23-18-13-17(16(2)26)5-6-20(18)28-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,27)
• InChIKey: SBHIWARDXOTPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetyl-2-methoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-acetyl-2-methoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(5-acetyl-2-methoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8342216
• LogD (pH = 7.4): 0.8944015
• Log P: 1.8186876
• 摩尔折射率: 110.5554 cm^3
• 极化性: 40.838905 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.75
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4