methyl[(5-methyl-1H-indol-3-yl)methyl](oxan-2-ylmethyl)amine

• ChemBase编号: 765670
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cc(C)cc2)CC1CCCCO1
• InChI: InChI=1S/C17H24N2O/c1-13-6-7-17-16(9-13)14(10-18-17)11-19(2)12-15-5-3-4-8-20-15/h6-7,9-10,15,18H,3-5,8,11-12H2,1-2H3
• InChIKey: OMSJAESOMLJRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-indol-3-yl)methyl](oxan-2-ylmethyl)amine
• IUPAC传统名: methyl[(5-methyl-1H-indol-3-yl)methyl](oxan-2-ylmethyl)amine
• 别名: N-methyl-1-(5-methyl-1H-indol-3-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• Log P: 2.99
• LOG S: -2.73
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 83.5841 cm^3
• 极化性: 33.57851 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.23489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19153206
• LogD (pH = 7.4): 1.7872227
• Log P: 3.3899837