6-(benzyloxy)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 385389
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)C)CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CC(OCc2ccccc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C23H32N4O3/c1-18-24-11-21(25-18)13-26-14-22(30-17-20-5-3-2-4-6-20)15-27(23(28)16-26)12-19-7-9-29-10-8-19/h2-6,11,19,22H,7-10,12-17H2,1H3,(H,24,25)
• InChIKey: KHEKNUPCVUPXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.442399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.124879576
• LogD (pH = 7.4): 1.0016494
• Log P: 1.1066285
• 摩尔折射率: 115.825 cm^3
• 极化性: 45.09954 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.31
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7