8-methoxy-N-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 671650
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(ncc1)CNC1Cc2c(OC1)c(OC)ccc2)c1cc(ccc1)C
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C21H23N3O2/c1-15-5-3-7-18(11-15)24-10-9-22-20(24)13-23-17-12-16-6-4-8-19(25-2)21(16)26-14-17/h3-11,17,23H,12-14H2,1-2H3
• InChIKey: FMKJKIYLQLNGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl){[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}amine

理论计算性质

JChem

• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3792423
• LogD (pH = 7.4): 3.0172355
• Log P: 3.467381
• 摩尔折射率: 111.6178 cm^3
• 极化性: 40.067093 Å^3

Provided by Chembridge

• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.91