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

• ChemBase编号: 670312
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(ncc(c1)CNC1Cc2c(OC1)c(OC)ccc2)c1c(OC)cccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C21H23N3O3/c1-25-19-8-4-3-7-18(19)24-13-15(12-23-24)11-22-17-10-16-6-5-9-20(26-2)21(16)27-14-17/h3-9,12-13,17,22H,10-11,14H2,1-2H3
• InChIKey: OFNGZEPRKMVUHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1506981
• LogD (pH = 7.4): 1.7726493
• Log P: 3.045776
• 摩尔折射率: 104.1261 cm^3
• 极化性: 40.801544 Å^3
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.13
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 4