1-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 721075
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(C(=O)N2CCN(CCC2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H24N4OS/c1-17-5-4-8-19(10-9-17)15(20)13-11-16-14(21-13)12-18-6-2-3-7-18/h11H,2-10,12H2,1H3
• InChIKey: OSZCITOYOOGDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-diazepane
• 别名: 1-methyl-4-{[2-(pyrrolidin-1-ylmethyl)-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): -2.2109995
• LogD (pH = 7.4): 0.16605197
• Log P: 0.38991046
• 摩尔折射率: 86.2485 cm^3
• 极化性: 32.82155 Å^3
• 极化表面积: 39.68 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: 0.29
• LOG S: -3.01
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3