1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase编号: 522493
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-16-19(25-17(2)21-16)20(24)23-13-7-12-22(14-15-23)11-6-10-18-8-4-3-5-9-18/h3-5,8-9H,6-7,10-15H2,1-2H3
• InChIKey: OCSDZGSVQGIEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22857146
• LogD (pH = 7.4): 1.9910824
• Log P: 2.6816876
• 摩尔折射率: 103.8386 cm^3
• 极化性: 39.517605 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: 2.58
• LOG S: -4.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5