methyl 4-({4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase编号: 521028
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCN(Cc2ccc(C(=O)OC)cc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-17-5-3-4-6-20(17)16-24-14-13-23(12-11-21(24)25)15-18-7-9-19(10-8-18)22(26)27-2/h3-10H,11-16H2,1-2H3
• InChIKey: XTYOTQQXZDIVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)benzoate
• 别名: methyl 4-{[4-(2-methylbenzyl)-5-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): 1.4742066
• LogD (pH = 7.4): 3.0537834
• Log P: 3.3398948
• 摩尔折射率: 106.7104 cm^3
• 极化性: 40.997013 Å^3
• 极化表面积: 49.85 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: 3.88
• LOG S: -2.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5