N-(5-chloropyridin-2-yl)-4-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 390413
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(Nc1ncc(Cl)cc1)c1ccc(CN(CC2OCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)Nc1ccc(cn1)Cl)CC1CCCO1
• InChI: InChI=1S/C19H22ClN3O2/c1-23(13-17-3-2-10-25-17)12-14-4-6-15(7-5-14)19(24)22-18-9-8-16(20)11-21-18/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,21,22,24)
• InChIKey: WUSJXEPLTNIJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloropyridin-2-yl)-4-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(5-chloropyridin-2-yl)-4-{[methyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• 别名: N-(5-chloropyridin-2-yl)-4-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.716658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7003854
• LogD (pH = 7.4): 2.472826
• Log P: 3.4059463
• 摩尔折射率: 101.3503 cm^3
• 极化性: 38.298824 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6