6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 425534
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C29H36N4O4/c1-21-27(29(35)33(30(21)2)24-9-5-4-6-10-24)18-31-16-26(37-20-22-12-13-22)17-32(28(34)19-31)15-23-8-7-11-25(14-23)36-3/h4-11,14,22,26H,12-13,15-20H2,1-3H3
• InChIKey: PCLOCXFSIFGUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(3-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.97905296
• LogD (pH = 7.4): 2.2406828
• Log P: 2.3495362
• 摩尔折射率: 143.7381 cm^3
• 极化性: 55.232754 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.68
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 8