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

• ChemBase编号: 479438
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)CN(Cc2cn(nc2)C)CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccccc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C23H32N4O3/c1-25-12-21(11-24-25)13-26-15-22(30-18-20-5-3-2-4-6-20)16-27(23(28)17-26)14-19-7-9-29-10-8-19/h2-6,11-12,19,22H,7-10,13-18H2,1H3
• InChIKey: RMXDIODKDIPZGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5877476
• LogD (pH = 7.4): 1.415439
• Log P: 1.4484221
• 摩尔折射率: 127.8551 cm^3
• 极化性: 45.089344 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.56
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7