5-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}-1-[(4-methylphenyl)methyl]azepan-2-one

• ChemBase编号: 514835
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(C(=O)CCC(N(C(c2nccs2)C)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CN(C(c1nccs1)C)C1CCN(C(=O)CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H27N3OS/c1-15-4-6-17(7-5-15)14-23-12-10-18(8-9-19(23)24)22(3)16(2)20-21-11-13-25-20/h4-7,11,13,16,18H,8-10,12,14H2,1-3H3
• InChIKey: MFISSJLLMSGSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}-1-[(4-methylphenyl)methyl]azepan-2-one
• IUPAC传统名: 5-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}-1-[(4-methylphenyl)methyl]azepan-2-one
• 别名: 1-(4-methylbenzyl)-5-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5529525
• LogD (pH = 7.4): 2.3198051
• Log P: 3.0455291
• 摩尔折射率: 103.005 cm^3
• 极化性: 39.878498 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5