methyl 3-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 415737
• 分子式: C24H31N3O6S
• 平均质量: 489.58444
• 单一同位素质量: 489.19335673
• SMILES: c1(CC(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)CCC(=O)OC)sc(nc1C)C
• Canonical SMILES: COC(=O)CCN1CC(OCc2cccc(c2)OC)CN(CC1=O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C24H31N3O6S/c1-16-21(34-17(2)25-16)11-22(28)27-13-20(33-15-18-6-5-7-19(10-18)31-3)12-26(23(29)14-27)9-8-24(30)32-4/h5-7,10,20H,8-9,11-15H2,1-4H3
• InChIKey: SUNPHNWGOBUZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-2-oxo-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-[(3-methoxybenzyl)oxy]-2-oxo-1,4-diazepan-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 19.443026
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.682542
• LogD (pH = 7.4): 0.6843984
• Log P: 0.68442214
• 摩尔折射率: 126.0797 cm^3
• 极化性: 49.074593 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.17
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 8