1-(5-acetylthiophene-2-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 327206
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(=O)N(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H22N2O3S/c1-14-5-3-4-6-16(14)13-22-12-11-21(10-9-19(22)24)20(25)18-8-7-17(26-18)15(2)23/h3-8H,9-13H2,1-2H3
• InChIKey: SUXLECQEKXHFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetylthiophene-2-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-acetylthiophene-2-carbonyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(5-acetyl-2-thienyl)carbonyl]-4-(2-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.686479
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2959816
• LogD (pH = 7.4): 2.2959816
• Log P: 2.2959816
• 摩尔折射率: 102.091 cm^3
• 极化性: 38.489822 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.23
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4