5-{methyl[1-(thiophen-2-yl)ethyl]amino}-1-[(4-methylphenyl)methyl]azepan-2-one

• ChemBase编号: 551978
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: N1(C(=O)CCC(N(C(c2sccc2)C)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CN(C(c1cccs1)C)C1CCN(C(=O)CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H28N2OS/c1-16-6-8-18(9-7-16)15-23-13-12-19(10-11-21(23)24)22(3)17(2)20-5-4-14-25-20/h4-9,14,17,19H,10-13,15H2,1-3H3
• InChIKey: MQNSOPXQDFMRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[1-(thiophen-2-yl)ethyl]amino}-1-[(4-methylphenyl)methyl]azepan-2-one
• IUPAC传统名: 5-{methyl[1-(thiophen-2-yl)ethyl]amino}-1-[(4-methylphenyl)methyl]azepan-2-one
• 别名: 1-(4-methylbenzyl)-5-{methyl[1-(2-thienyl)ethyl]amino}-2-azepanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6409797
• LogD (pH = 7.4): 1.73217
• Log P: 4.074262
• 摩尔折射率: 105.2844 cm^3
• 极化性: 40.760567 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5