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

• ChemBase编号: 585272
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(cn(c2c1cccc2)C)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H22N2O2/c1-22-12-15(17-7-3-4-8-18(17)22)11-21-16-10-14-6-5-9-19(23-2)20(14)24-13-16/h3-9,12,16,21H,10-11,13H2,1-2H3
• InChIKey: FEKBTWDSIHHOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(1-methyl-1H-indol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-[(1-methylindol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28165415
• LogD (pH = 7.4): 1.4461153
• Log P: 3.4400666
• 摩尔折射率: 95.2844 cm^3
• 极化性: 38.208797 Å^3
• 极化表面积: 35.42 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.16
• 极化表面积: 35.42 Å^2
• 可自由旋转的化学键: 3