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

• ChemBase编号: 776751
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(CC(=O)N2CCN(Cc3cnccc3)CCC2)csc1C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Cc1csc(n1)C
• InChI: InChI=1S/C17H22N4OS/c1-14-19-16(13-23-14)10-17(22)21-7-3-6-20(8-9-21)12-15-4-2-5-18-11-15/h2,4-5,11,13H,3,6-10,12H2,1H3
• InChIKey: SQXCEXRHJARQNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0489633
• LogD (pH = 7.4): 0.5391923
• Log P: 0.8329915
• 摩尔折射率: 91.6295 cm^3
• 极化性: 35.296913 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4