1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 829122
• 分子式: C22H26N4O2S2
• 平均质量: 442.59744
• 单一同位素质量: 442.14971809
• SMILES: N1(C(=O)CN(Cc2c(ccs2)C)CC(C1)OCc1ccncc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccncc2)CN(CC1=O)Cc1sccc1C
• InChI: InChI=1S/C22H26N4O2S2/c1-16-5-8-29-21(16)12-25-10-20(28-14-18-3-6-23-7-4-18)11-26(22(27)13-25)9-19-15-30-17(2)24-19/h3-8,15,20H,9-14H2,1-2H3
• InChIKey: YEHPDFOUSGMURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(3-methyl-2-thienyl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75435597
• LogD (pH = 7.4): 2.2401052
• Log P: 2.395208
• 摩尔折射率: 119.1719 cm^3
• 极化性: 46.009464 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -1.79
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7