N-methyl-3-{[(4-methylphenyl)methyl]amino}-N-[2-(oxan-4-yl)ethyl]benzamide

• ChemBase编号: 723583
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(c1cc(NCc2ccc(cc2)C)ccc1)N(CCC1CCOCC1)C
• Canonical SMILES: Cc1ccc(cc1)CNc1cccc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C23H30N2O2/c1-18-6-8-20(9-7-18)17-24-22-5-3-4-21(16-22)23(26)25(2)13-10-19-11-14-27-15-12-19/h3-9,16,19,24H,10-15,17H2,1-2H3
• InChIKey: UZQHGLVFLMQPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(4-methylphenyl)methyl]amino}-N-[2-(oxan-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-3-{[(4-methylphenyl)methyl]amino}-N-[2-(oxan-4-yl)ethyl]benzamide
• 别名: N-methyl-3-[(4-methylbenzyl)amino]-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7684941
• LogD (pH = 7.4): 3.7702897
• Log P: 3.7703125
• 摩尔折射率: 112.7489 cm^3
• 极化性: 42.201443 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7