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

• ChemBase编号: 568456
• 分子式: C27H32N2O7
• 平均质量: 496.55218
• 单一同位素质量: 496.22095137
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCC(=O)OC
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)CCC(=O)OC
• InChI: InChI=1S/C27H32N2O7/c1-4-13-35-23-10-6-8-21(15-23)27(32)29-17-24(36-19-20-7-5-9-22(14-20)33-2)16-28(25(30)18-29)12-11-26(31)34-3/h4-10,14-15,24H,1,11-13,16-19H2,2-3H3
• InChIKey: XBSQGCSRRYZQGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.430706
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2321682
• LogD (pH = 7.4): 2.2321682
• Log P: 2.2321682
• 摩尔折射率: 133.6295 cm^3
• 极化性: 51.61887 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.08
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 10