1-cyclopentyl-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane

• ChemBase编号: 446249
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(C(=O)N2CCN(C3CCCC3)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C17H27N3OS/c1-3-15-16(22-13(2)18-15)17(21)20-10-6-9-19(11-12-20)14-7-4-5-8-14/h14H,3-12H2,1-2H3
• InChIKey: IQAPDFCUUVFXOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.34

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43413544
• LogD (pH = 7.4): 1.3379126
• Log P: 2.2792225
• 摩尔折射率: 90.9101 cm^3
• 极化性: 34.80422 Å^3
• 极化表面积: 36.44 Å^2