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

• ChemBase编号: 346068
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCN(CC1)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-16-22-19(17-8-3-2-4-9-17)20(26-16)21(25)24-13-7-12-23(14-15-24)18-10-5-6-11-18/h2-4,8-9,18H,5-7,10-15H2,1H3
• InChIKey: QTKAAEGXJAQLTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6277243
• LogD (pH = 7.4): 2.383418
• Log P: 3.480392
• 摩尔折射率: 106.4559 cm^3
• 极化性: 42.153954 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3