1-{3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 412476
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H24N2O2/c1-16-7-3-4-10-20(16)22-11-6-12-23(14-13-22)21(25)19-9-5-8-18(15-19)17(2)24/h3-5,7-10,15H,6,11-14H2,1-2H3
• InChIKey: NTTJCIDNWPKUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.883363
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.013812
• LogD (pH = 7.4): 3.138658
• Log P: 3.1405067
• 摩尔折射率: 101.7878 cm^3
• 极化性: 37.873623 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3