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

• ChemBase编号: 843181
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)CCc2ccccc2)cn(nc1)CC
• Canonical SMILES: COc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C27H32N4O4/c1-3-31-16-23(15-28-31)27(33)30-18-25(35-20-22-10-7-11-24(14-22)34-2)17-29(26(32)19-30)13-12-21-8-5-4-6-9-21/h4-11,14-16,25H,3,12-13,17-20H2,1-2H3
• InChIKey: DACSTWJBKMLGPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.89

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.432604
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.595489
• LogD (pH = 7.4): 2.5955017
• Log P: 2.595502
• 摩尔折射率: 145.4701 cm^3
• 极化性: 51.19069 Å^3
• 极化表面积: 76.9 Å^2