N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 395245
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(CN(Cc1cnccc1)C)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: CN(CC(=O)N(CCCOc1ccc(c(c1)C)C)C)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-17-8-9-20(13-18(17)2)26-12-6-11-24(4)21(25)16-23(3)15-19-7-5-10-22-14-19/h5,7-10,13-14H,6,11-12,15-16H2,1-4H3
• InChIKey: CIMGKRGXOXJPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.288294
• LogD (pH = 7.4): 2.4611301
• Log P: 2.546215
• 摩尔折射率: 105.644 cm^3
• 极化性: 40.69874 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9