methyl 3-({4-[2-(methylsulfanyl)benzoyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase编号: 547380
• 分子式: C22H24N2O4S
• 平均质量: 412.50196
• 单一同位素质量: 412.14567826
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(=O)N(Cc2cc(C(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccccc1SC
• InChI: InChI=1S/C22H24N2O4S/c1-28-22(27)17-7-5-6-16(14-17)15-24-13-12-23(11-10-20(24)25)21(26)18-8-3-4-9-19(18)29-2/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: VGFDWQYBOYZOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({4-[2-(methylsulfanyl)benzoyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 3-({4-[2-(methylsulfanyl)benzoyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• 别名: methyl 3-({4-[2-(methylthio)benzoyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.811286
• LogD (pH = 7.4): 2.811286
• Log P: 2.811286
• 摩尔折射率: 114.7572 cm^3
• 极化性: 43.598377 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.27
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4