methyl 3-{4-cyclohexanecarbonyl-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 629697
• 分子式: C24H34N2O6
• 平均质量: 446.53656
• 单一同位素质量: 446.24168682
• SMILES: N1(C(=O)C2CCCCC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)C1CCCCC1
• InChI: InChI=1S/C24H34N2O6/c1-30-20-10-6-7-18(13-20)17-32-21-14-25(12-11-23(28)31-2)22(27)16-26(15-21)24(29)19-8-4-3-5-9-19/h6-7,10,13,19,21H,3-5,8-9,11-12,14-17H2,1-2H3
• InChIKey: SNAOTPUGDSSVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-cyclohexanecarbonyl-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-cyclohexanecarbonyl-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-{4-(cyclohexylcarbonyl)-6-[(3-methoxybenzyl)oxy]-2-oxo-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 19.443089
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9179168
• LogD (pH = 7.4): 1.9179174
• Log P: 1.9179174
• 摩尔折射率: 118.5353 cm^3
• 极化性: 46.610138 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.22
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7