methyl[(1-methyl-1H-indol-6-yl)methyl](oxan-2-ylmethyl)amine

• ChemBase编号: 759158
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: n1(c2c(cc1)ccc(c2)CN(CC1OCCCC1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)n(C)cc2)CC1CCCCO1
• InChI: InChI=1S/C17H24N2O/c1-18(13-16-5-3-4-10-20-16)12-14-6-7-15-8-9-19(2)17(15)11-14/h6-9,11,16H,3-5,10,12-13H2,1-2H3
• InChIKey: JNRMQSJTVNSMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-indol-6-yl)methyl](oxan-2-ylmethyl)amine
• IUPAC传统名: methyl[(1-methylindol-6-yl)methyl](oxan-2-ylmethyl)amine
• 别名: N-methyl-1-(1-methyl-1H-indol-6-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.089615606
• LogD (pH = 7.4): 1.8009809
• Log P: 3.1002383
• 摩尔折射率: 83.4396 cm^3
• 极化性: 33.574947 Å^3
• 极化表面积: 17.4 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: 2.93
• LOG S: -2.68
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 4