6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 417402
• 分子式: C24H34N4O5
• 平均质量: 458.55056
• 单一同位素质量: 458.25292021
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2C)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)CCn2nccc2C)cc(c1)OC
• InChI: InChI=1S/C24H34N4O5/c1-17(2)27-14-22(33-16-19-10-20(31-4)12-21(11-19)32-5)13-26(15-24(27)30)23(29)7-9-28-18(3)6-8-25-28/h6,8,10-12,17,22H,7,9,13-16H2,1-5H3
• InChIKey: LMENEWSCHNJHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.420359
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0978613
• LogD (pH = 7.4): 1.098241
• Log P: 1.0982457
• 摩尔折射率: 135.662 cm^3
• 极化性: 48.04161 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.68
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 6