N-[(1-methyl-1H-indol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 861313
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: c1(cn(c2c1cccc2)C)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: Cn1cc(c2c1cccc2)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O/c1-21-12-15(17-7-3-4-8-18(17)21)11-20-16-10-14-6-2-5-9-19(14)22-13-16/h2-9,12,16,20H,10-11,13H2,1H3
• InChIKey: ADYAOBQTSIKAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-indol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(1-methylindol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: 3,4-dihydro-2H-chromen-3-yl[(1-methyl-1H-indol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.43400508
• LogD (pH = 7.4): 1.5745871
• Log P: 3.5977378
• 摩尔折射率: 88.8212 cm^3
• 极化性: 35.73121 Å^3
• 极化表面积: 26.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.17
• 极化表面积: 26.19 Å^2
• 可自由旋转的化学键: 3