N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 524686
• 分子式: C19H23NOS
• 平均质量: 313.45702
• 单一同位素质量: 313.15003536
• SMILES: s1c(ccc1CN(C1Cc2c(C1)cccc2)C)C1OCCC1
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H23NOS/c1-20(16-11-14-5-2-3-6-15(14)12-16)13-17-8-9-19(22-17)18-7-4-10-21-18/h2-3,5-6,8-9,16,18H,4,7,10-13H2,1H3
• InChIKey: HKGNMPLTRKBOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• 别名: 2,3-dihydro-1H-inden-2-yl(methyl){[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.076314
• LogD (pH = 7.4): 2.4801397
• Log P: 4.4140944
• 摩尔折射率: 92.4004 cm^3
• 极化性: 35.754562 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.87
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4