1-(5-acetylthiophene-3-carbonyl)-4-[(2-chlorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 730292
• 分子式: C19H19ClN2O3S
• 平均质量: 390.88376
• 单一同位素质量: 390.08049116
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(Cl)cccc3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H19ClN2O3S/c1-13(23)17-10-15(12-26-17)19(25)21-7-6-18(24)22(9-8-21)11-14-4-2-3-5-16(14)20/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: JECBSZOVPKNBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetylthiophene-3-carbonyl)-4-[(2-chlorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-acetylthiophene-3-carbonyl)-4-[(2-chlorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(5-acetyl-3-thienyl)carbonyl]-4-(2-chlorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.763505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2541654
• LogD (pH = 7.4): 2.2541654
• Log P: 2.2541656
• 摩尔折射率: 102.0705 cm^3
• 极化性: 38.63589 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: 2.48
• LOG S: -2.55
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4