6-(benzyloxy)-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 344471
• 分子式: C23H25N5O3S2
• 平均质量: 483.6063
• 单一同位素质量: 483.13988169
• SMILES: N1(C(=O)CN(C(=O)CSc2sc(nn2)C)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C23H25N5O3S2/c1-17-25-26-23(33-17)32-16-22(30)28-13-20(31-15-18-6-3-2-4-7-18)12-27(21(29)14-28)11-19-8-5-9-24-10-19/h2-10,20H,11-16H2,1H3
• InChIKey: QQWPDHPHBBINDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.54158
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1095414
• LogD (pH = 7.4): 1.1808063
• Log P: 1.181816
• 摩尔折射率: 129.4231 cm^3
• 极化性: 49.3664 Å^3
• 极化表面积: 88.52 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: 2.6
• LOG S: -2.9
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 8