(furan-2-ylmethyl)(quinolin-4-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 734217
• 分子式: C20H18N2OS
• 平均质量: 334.43472
• 单一同位素质量: 334.11398421
• SMILES: c1(cscc1)CN(Cc1c2c(ncc1)cccc2)Cc1occc1
• Canonical SMILES: s1ccc(c1)CN(Cc1ccnc2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C20H18N2OS/c1-2-6-20-19(5-1)17(7-9-21-20)13-22(12-16-8-11-24-15-16)14-18-4-3-10-23-18/h1-11,15H,12-14H2
• InChIKey: CYEYQNSFTUOTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(quinolin-4-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)(quinolin-4-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)(quinolin-4-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9835691
• LogD (pH = 7.4): 3.736309
• Log P: 4.3619323
• 摩尔折射率: 97.2439 cm^3
• 极化性: 38.719124 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.15
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6