1-cyclohexyl-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane

• ChemBase编号: 508903
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(C(=O)N2CCN(C3CCCCC3)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H27N3O2S/c1-13-15(23-17(18-13)22-2)16(21)20-10-6-9-19(11-12-20)14-7-4-3-5-8-14/h14H,3-12H2,1-2H3
• InChIKey: ICFAJFDVBRKGQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35409665
• LogD (pH = 7.4): 1.4121901
• Log P: 2.4267693
• 摩尔折射率: 92.38 cm^3
• 极化性: 35.596004 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3