({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(3-methylpyridin-2-yl)ethyl]amine

• ChemBase编号: 789201
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(ncccc1C)C(NCc1c(c(OC)ccc1)OCCN(C)C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CNC(c1ncccc1C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-8-7-11-21-19(15)16(2)22-14-17-9-6-10-18(24-5)20(17)25-13-12-23(3)4/h6-11,16,22H,12-14H2,1-5H3
• InChIKey: PTWSJBSUKDVANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(3-methylpyridin-2-yl)ethyl]amine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(3-methylpyridin-2-yl)ethyl]amine
• 别名: N-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1-(3-methylpyridin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9624197
• LogD (pH = 7.4): 1.3106909
• Log P: 2.9053547
• 摩尔折射率: 101.7201 cm^3
• 极化性: 39.93469 Å^3
• 极化表面积: 46.62 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -0.84
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 9