1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 841342
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)CSc2ccccc2)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C19H23N3OS/c1-16-14-17(8-9-20-16)21-10-5-11-22(13-12-21)19(23)15-24-18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15H2,1H3
• InChIKey: OXOFBXJHYUVDHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.834871
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6724826
• LogD (pH = 7.4): 0.86742985
• Log P: 2.1204193
• 摩尔折射率: 100.5133 cm^3
• 极化性: 38.34271 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4