1-(2-methylpyridin-4-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane

• ChemBase编号: 366230
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H23N3O2S/c1-14-12-15(6-7-19-14)20-8-3-9-21(11-10-20)18(22)17-5-4-16(23-17)13-24-2/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: WAUCNJOAEBLMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{5-[(methylthio)methyl]-2-furoyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23056811
• LogD (pH = 7.4): 0.42551568
• Log P: 1.6785047
• 摩尔折射率: 98.6963 cm^3
• 极化性: 36.857197 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4