1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane

• ChemBase编号: 408721
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H23N3OS/c1-15-14-16(8-9-20-15)21-10-5-11-22(13-12-21)19(23)17-6-3-4-7-18(17)24-2/h3-4,6-9,14H,5,10-13H2,1-2H3
• InChIKey: ZPHQKHPDGPGLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-[2-(methylthio)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.163416
• LogD (pH = 7.4): 1.3583636
• Log P: 2.6113527
• 摩尔折射率: 101.5373 cm^3
• 极化性: 38.124393 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3