4-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 353602
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc([nH]c1)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-3-5-11-21-23-14-19(24-21)16-25-13-12-22(27)26(20(4-2)17-25)15-18-9-7-6-8-10-18/h6-10,14,20H,3-5,11-13,15-17H2,1-2H3,(H,23,24)
• InChIKey: VBYKRDWDJSHXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.286632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9440743
• LogD (pH = 7.4): 3.259866
• Log P: 3.4378335
• 摩尔折射率: 109.2889 cm^3
• 极化性: 42.609154 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8