N-(2-tert-butylphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 792208
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1c(C(C)(C)C)cccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Nc1ccccc1C(C)(C)C
• InChI: InChI=1S/C22H30N4O/c1-17-16-23-11-10-20(17)25-12-7-13-26(15-14-25)21(27)24-19-9-6-5-8-18(19)22(2,3)4/h5-6,8-11,16H,7,12-15H2,1-4H3,(H,24,27)
• InChIKey: JDNWXSJMLWLEFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.979302
• LogD (pH = 7.4): 3.0395007
• Log P: 3.9637675
• 摩尔折射率: 112.3553 cm^3
• 极化性: 41.868645 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.05
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3