(furan-2-ylmethyl)(isoquinolin-5-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 368634
• 分子式: C20H18N2OS
• 平均质量: 334.43472
• 单一同位素质量: 334.11398421
• SMILES: c1(cscc1)CN(Cc1c2c(cncc2)ccc1)Cc1occc1
• Canonical SMILES: s1ccc(c1)CN(Cc1cccc2c1ccnc2)Cc1ccco1
• InChI: InChI=1S/C20H18N2OS/c1-3-17-11-21-8-6-20(17)18(4-1)13-22(12-16-7-10-24-15-16)14-19-5-2-9-23-19/h1-11,15H,12-14H2
• InChIKey: OAEFIUHEWYSVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(isoquinolin-5-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)(isoquinolin-5-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)(isoquinolin-5-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.411924
• LogD (pH = 7.4): 3.2558107
• Log P: 3.9760818
• 摩尔折射率: 97.6159 cm^3
• 极化性: 38.713444 Å^3

Provided by Chembridge

• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.97