2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 822817
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(CC(=O)N2CCN(c3cc(ncc3)C)CCC2)csc1C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H22N4OS/c1-13-10-16(4-5-18-13)20-6-3-7-21(9-8-20)17(22)11-15-12-23-14(2)19-15/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: OUYNDHYYCCEKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(2-methyl-4-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31828514
• LogD (pH = 7.4): -0.12199771
• Log P: 1.1310087
• 摩尔折射率: 92.1069 cm^3
• 极化性: 34.840973 Å^3
• 极化表面积: 49.33 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: 1.45
• LOG S: -2.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3