N2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 685057
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c12c(ccc(c1)OC)CCC(C2)NCCNc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCNc1cccnc1
• InChI: InChI=1S/C18H23N3O/c1-22-18-7-5-14-4-6-16(11-15(14)12-18)20-9-10-21-17-3-2-8-19-13-17/h2-3,5,7-8,12-13,16,20-21H,4,6,9-11H2,1H3
• InChIKey: ZFGWKXLKKHYKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1928327
• LogD (pH = 7.4): -0.10388347
• Log P: 2.2636354
• 摩尔折射率: 90.2309 cm^3
• 极化性: 34.384186 Å^3
• 极化表面积: 46.18 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.09
• 极化表面积: 46.18 Å^2
• 可自由旋转的化学键: 6