3-(dimethylamino)-N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)benzamide

• ChemBase编号: 637158
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C(COC)C)c1cc(N(C)C)ccc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1)N(C)C)Cc1ccccc1OC)C
• InChI: InChI=1S/C21H28N2O3/c1-16(15-25-4)23(14-18-9-6-7-12-20(18)26-5)21(24)17-10-8-11-19(13-17)22(2)3/h6-13,16H,14-15H2,1-5H3
• InChIKey: RZIFMFYIYDCDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)benzamide
• IUPAC传统名: 3-(dimethylamino)-N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)benzamide
• 别名: 3-(dimethylamino)-N-(2-methoxybenzyl)-N-(2-methoxy-1-methylethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3084562
• LogD (pH = 7.4): 3.3155918
• Log P: 3.3156834
• 摩尔折射率: 105.8965 cm^3
• 极化性: 39.98998 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8