4-methoxy-N-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]benzamide

• ChemBase编号: 613764
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c2c(CN3CCOCC3)cccc2)cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1ccccc1CN1CCOCC1)OC
• InChI: InChI=1S/C20H24N2O3/c1-21-20(23)15-7-8-19(24-2)18(13-15)17-6-4-3-5-16(17)14-22-9-11-25-12-10-22/h3-8,13H,9-12,14H2,1-2H3,(H,21,23)
• InChIKey: STXUIRWZOKUZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]benzamide
• 别名: 6-methoxy-N-methyl-2'-(morpholin-4-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.172583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73449063
• LogD (pH = 7.4): 2.1096227
• Log P: 2.2600126
• 摩尔折射率: 99.2497 cm^3
• 极化性: 39.17249 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5