(furan-2-ylmethyl)[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 836585
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: c1(cscc1)CN(Cc1occc1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H18N2OS/c1-14-4-2-5-16(18-14)11-19(10-15-7-9-21-13-15)12-17-6-3-8-20-17/h2-9,13H,10-12H2,1H3
• InChIKey: TUORNMMNFSHGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(6-methylpyridin-2-yl)methyl](thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)[(6-methylpyridin-2-yl)methyl](3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.254971
• LogD (pH = 7.4): 3.1590207
• Log P: 3.1994472
• 摩尔折射率: 85.235 cm^3
• 极化性: 32.937775 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: 3.24
• LOG S: -1.83
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6