1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 696222
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C1(=O)NCCN(Cc2c(OCC(CN3CCSCC3)O)cccc2)CC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCNC(=O)CC1
• InChI: InChI=1S/C19H29N3O3S/c23-17(14-22-9-11-26-12-10-22)15-25-18-4-2-1-3-16(18)13-21-7-5-19(24)20-6-8-21/h1-4,17,23H,5-15H2,(H,20,24)
• InChIKey: HIKHRVHGFGQCDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one
• 别名: 1-{2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.83975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0747523
• LogD (pH = 7.4): -0.61629105
• Log P: 0.46664423
• 摩尔折射率: 105.9395 cm^3
• 极化性: 41.429714 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.24
• LOG S: 0.08
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7