(isoquinolin-5-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 664458
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: c1(c2c(cncc2)ccc1)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccc2c1ccnc2)Cc1cccs1
• InChI: InChI=1S/C18H20N2OS/c1-21-10-9-20(14-17-6-3-11-22-17)13-16-5-2-4-15-12-19-8-7-18(15)16/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: XMQXJKBLKDVERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: (isoquinolin-5-ylmethyl)(2-methoxyethyl)(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1729205
• LogD (pH = 7.4): 1.9549251
• Log P: 3.276826
• 摩尔折射率: 91.44 cm^3
• 极化性: 36.637478 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.14
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7