methyl 3-[4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 637224
• 分子式: C24H32N4O6
• 平均质量: 472.53408
• 单一同位素质量: 472.23218476
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C24H32N4O6/c1-5-18-12-21(26(2)25-18)24(31)28-14-20(34-16-17-7-6-8-19(11-17)32-3)13-27(22(29)15-28)10-9-23(30)33-4/h6-8,11-12,20H,5,9-10,13-16H2,1-4H3
• InChIKey: RNKCROWLYSJUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-(5-ethyl-2-methylpyrazole-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-{4-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-6-[(3-methoxybenzyl)oxy]-2-oxo-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 18.428917
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8382642
• LogD (pH = 7.4): 0.83835566
• Log P: 0.83835685
• 摩尔折射率: 136.0029 cm^3
• 极化性: 47.887383 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.93
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 7