6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-ethylpyridine-3-carboxamide

• ChemBase编号: 763753
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CCN(c2ncc(C(=O)NCC)cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-3-19-16-25(20-11-10-18(14-24-20)22(28)23-4-2)13-12-21(27)26(19)15-17-8-6-5-7-9-17/h5-11,14,19H,3-4,12-13,15-16H2,1-2H3,(H,23,28)
• InChIKey: DSQIDKNFJCVKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-ethylpyridine-3-carboxamide
• 别名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.616105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6506844
• LogD (pH = 7.4): 2.7354465
• Log P: 2.7366502
• 摩尔折射率: 111.3529 cm^3
• 极化性: 41.888386 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6