methyl 3-[4-(furan-2-carbonyl)-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 548883
• 分子式: C22H26N2O7
• 平均质量: 430.45104
• 单一同位素质量: 430.17400118
• SMILES: N1(C(=O)c2occc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)c1ccco1
• InChI: InChI=1S/C22H26N2O7/c1-28-17-6-3-5-16(11-17)15-31-18-12-23(9-8-21(26)29-2)20(25)14-24(13-18)22(27)19-7-4-10-30-19/h3-7,10-11,18H,8-9,12-15H2,1-2H3
• InChIKey: VHUMJJBCEKLIHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.427967
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7188363
• LogD (pH = 7.4): 0.7188363
• Log P: 0.7188363
• 摩尔折射率: 110.3945 cm^3
• 极化性: 42.604347 Å^3
• 极化表面积: 98.52 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: 3.05
• LOG S: -2.29
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 7