N-methyl-4-{[(4-methylphenyl)amino]methyl}-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 668748
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(CC1OCCCC1)C)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)NCc1ccc(cc1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-6-12-20(13-7-17)23-15-18-8-10-19(11-9-18)22(25)24(2)16-21-5-3-4-14-26-21/h6-13,21,23H,3-5,14-16H2,1-2H3
• InChIKey: OMAFBSUTPLDUOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8152816
• LogD (pH = 7.4): 3.8446805
• Log P: 3.8450685
• 摩尔折射率: 107.6331 cm^3
• 极化性: 40.35625 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6