N-benzyl-N-methyl-2-{[(oxolan-3-ylmethyl)amino]methyl}-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 420877
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCC1COCC1
• Canonical SMILES: CN(C1(CNCC2COCC2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-25(16-19-7-3-2-4-8-19)23(18-24-15-20-11-12-26-17-20)13-21-9-5-6-10-22(21)14-23/h2-10,20,24H,11-18H2,1H3
• InChIKey: WLWWSCMPNYIZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-2-{[(oxolan-3-ylmethyl)amino]methyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-benzyl-N-methyl-2-{[(oxolan-3-ylmethyl)amino]methyl}-1,3-dihydroinden-2-amine
• 别名: N-benzyl-N-methyl-2-{[(tetrahydro-3-furanylmethyl)amino]methyl}-2-indanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3365777
• LogD (pH = 7.4): 0.6191637
• Log P: 3.6055727
• 摩尔折射率: 108.1558 cm^3
• 极化性: 42.365997 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 3.63
• LOG S: -3.0
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7