6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 323696
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)CN(Cc2n[nH]cc2)CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccc1)Cc1cc[nH]n1
• InChI: InChI=1S/C22H30N4O3/c27-22-16-25(13-20-6-9-23-24-20)14-21(29-17-19-4-2-1-3-5-19)15-26(22)12-18-7-10-28-11-8-18/h1-6,9,18,21H,7-8,10-17H2,(H,23,24)
• InChIKey: DXCOYEABAORRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-(1H-pyrazol-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(1H-pyrazol-3-ylmethyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.190786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1214223
• LogD (pH = 7.4): 1.4011794
• Log P: 1.4062178
• 摩尔折射率: 112.1169 cm^3
• 极化性: 43.33058 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: 2.73
• LOG S: -1.66
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7