methyl[2-(oxan-4-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 687229
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: s1c(ccc1CN(CCC1CCOCC1)C)CN1CCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)CCC1CCOCC1
• InChI: InChI=1S/C18H30N2OS/c1-19(11-6-16-7-12-21-13-8-16)14-17-4-5-18(22-17)15-20-9-2-3-10-20/h4-5,16H,2-3,6-15H2,1H3
• InChIKey: KVHNRUMKDZCVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-4-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(oxan-4-yl)ethyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2596135
• LogD (pH = 7.4): -0.1405699
• Log P: 3.0955594
• 摩尔折射率: 95.3299 cm^3
• 极化性: 37.047348 Å^3
• 极化表面积: 15.71 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: 2.26
• LOG S: -2.47
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7