6-[(3-methoxyphenyl)methoxy]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 489288
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C26H30N4O4S/c1-19-24(35-18-28-19)9-10-25(31)30-15-23(34-17-20-6-5-8-22(12-20)33-2)14-29(26(32)16-30)13-21-7-3-4-11-27-21/h3-8,11-12,18,23H,9-10,13-17H2,1-2H3
• InChIKey: HCRUKMJBWQLSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.385515
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7152914
• LogD (pH = 7.4): 1.7330768
• Log P: 1.7333086
• 摩尔折射率: 132.7744 cm^3
• 极化性: 51.48796 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.79
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8