[(6-methoxypyridin-3-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 558331
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(cscc1)CN(Cc1cnc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cn1)CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H22N2O2S/c1-20-17-5-4-14(9-18-17)10-19(11-15-6-8-22-13-15)12-16-3-2-7-21-16/h4-6,8-9,13,16H,2-3,7,10-12H2,1H3
• InChIKey: CAOSCEKOKKAUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(6-methoxypyridin-3-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94529355
• LogD (pH = 7.4): 2.6284978
• Log P: 3.0572605
• 摩尔折射率: 89.1936 cm^3
• 极化性: 34.569675 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.37
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7