4-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 496372
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(N2CCOCC2)c(CNC(=O)c2ccc(SC)cc2)cccn1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H21N3O2S/c1-24-16-6-4-14(5-7-16)18(22)20-13-15-3-2-8-19-17(15)21-9-11-23-12-10-21/h2-8H,9-13H2,1H3,(H,20,22)
• InChIKey: VZGRYSMGWFVZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 4-(methylsulfanyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}benzamide
• 别名: 4-(methylthio)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.805222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0009654
• LogD (pH = 7.4): 2.644598
• Log P: 2.666581
• 摩尔折射率: 99.0643 cm^3
• 极化性: 37.047825 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4