3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(6-methylpyridin-3-yl)benzamide

• ChemBase编号: 375690
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1cnc(cc1)C)c1cc(CN(CC2(COC2)C)C)ccc1
• Canonical SMILES: CN(CC1(C)COC1)Cc1cccc(c1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-7-8-18(10-21-15)22-19(24)17-6-4-5-16(9-17)11-23(3)12-20(2)13-25-14-20/h4-10H,11-14H2,1-3H3,(H,22,24)
• InChIKey: PAECNRRNKYRCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(6-methylpyridin-3-yl)benzamide
• IUPAC传统名: 3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(6-methylpyridin-3-yl)benzamide
• 别名: 3-({methyl[(3-methyloxetan-3-yl)methyl]amino}methyl)-N-(6-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.835851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84184647
• LogD (pH = 7.4): 1.0196267
• Log P: 2.1426904
• 摩尔折射率: 100.7504 cm^3
• 极化性: 38.180252 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: 1.97
• LOG S: -3.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6