4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 667017
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C27H32N4O4/c1-20-14-25(29(2)28-20)27(33)31-17-24(35-19-22-10-7-11-23(15-22)34-3)16-30(26(32)18-31)13-12-21-8-5-4-6-9-21/h4-11,14-15,24H,12-13,16-19H2,1-3H3
• InChIKey: SFTMOXATASPIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.430878
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.289947
• LogD (pH = 7.4): 2.2900636
• Log P: 2.2900653
• 摩尔折射率: 145.1905 cm^3
• 极化性: 51.1132 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.13
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7