methyl 3-{[4-(5-methylthiophene-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase编号: 425526
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3cc(C(=O)OC)ccc3)CC2)sc(cc1)C
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C20H22N2O4S/c1-14-6-7-17(27-14)19(24)21-9-8-18(23)22(11-10-21)13-15-4-3-5-16(12-15)20(25)26-2/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: VMMQMTKDTKNRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(5-methylthiophene-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[4-(5-methylthiophene-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 3-({4-[(5-methyl-2-thienyl)carbonyl]-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): 2.741811
• LogD (pH = 7.4): 2.741811
• Log P: 2.741811
• 摩尔折射率: 103.9445 cm^3
• 极化性: 39.180492 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.27
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4