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

• ChemBase编号: 510376
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N(CC1OCCC1)C)c1ccc(NCc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)CNc1ccc(cc1)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-5-7-17(8-6-16)14-22-19-11-9-18(10-12-19)21(24)23(2)15-20-4-3-13-25-20/h5-12,20,22H,3-4,13-15H2,1-2H3
• InChIKey: LFOHPFHZHOCTBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.654556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.399545
• LogD (pH = 7.4): 3.400488
• Log P: 3.4004998
• 摩尔折射率: 103.0321 cm^3
• 极化性: 38.51268 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: 3.48
• LOG S: -4.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6