4-[5-(methoxymethyl)thiophene-2-carbonyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 671866
• 分子式: C28H32N2O5S
• 平均质量: 508.62908
• 单一同位素质量: 508.20319313
• SMILES: N1(C(=O)c2sc(cc2)COC)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C28H32N2O5S/c1-33-20-25-11-12-26(36-25)28(32)30-17-24(35-19-22-9-6-10-23(15-22)34-2)16-29(27(31)18-30)14-13-21-7-4-3-5-8-21/h3-12,15,24H,13-14,16-20H2,1-2H3
• InChIKey: JXIKOJQCUFOEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)thiophene-2-carbonyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[5-(methoxymethyl)thiophene-2-carbonyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431599
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7319314
• LogD (pH = 7.4): 3.7319314
• Log P: 3.7319314
• 摩尔折射率: 140.0592 cm^3
• 极化性: 53.82475 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.67
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8