4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 533484
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(CC(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C26H30N4O4S/c1-18-24(35-19(2)28-18)11-25(31)30-15-23(34-17-21-5-4-10-27-12-21)14-29(26(32)16-30)13-20-6-8-22(33-3)9-7-20/h4-10,12,23H,11,13-17H2,1-3H3
• InChIKey: MCXFBOPRFYQAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.40091
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2683051
• LogD (pH = 7.4): 1.3294836
• Log P: 1.3303328
• 摩尔折射率: 132.9823 cm^3
• 极化性: 51.407284 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.52
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7