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

• ChemBase编号: 339688
• 分子式: C19H19ClN2O4S
• 平均质量: 406.88316
• 单一同位素质量: 406.07540578
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3cc(C(=O)OC)ccc3)CC2)c(ccs1)Cl
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1sccc1Cl
• InChI: InChI=1S/C19H19ClN2O4S/c1-26-19(25)14-4-2-3-13(11-14)12-22-9-8-21(7-5-16(22)23)18(24)17-15(20)6-10-27-17/h2-4,6,10-11H,5,7-9,12H2,1H3
• InChIKey: FFZLURJSWIIBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(3-chlorothiophene-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[4-(3-chlorothiophene-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 3-({4-[(3-chloro-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): 2.699995
• LogD (pH = 7.4): 2.699995
• Log P: 2.699995
• 摩尔折射率: 103.693 cm^3
• 极化性: 39.375755 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: 2.84
• LOG S: -3.27
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4