8-methoxy-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 680352
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: O1c2c(CC(NCc3cnc(nc3)c3cc(ccc3)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-5-3-7-18(9-15)22-24-12-16(13-25-22)11-23-19-10-17-6-4-8-20(26-2)21(17)27-14-19/h3-9,12-13,19,23H,10-11,14H2,1-2H3
• InChIKey: GMJLVGBHUIBLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl){[2-(3-methylphenyl)-5-pyrimidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0425696
• LogD (pH = 7.4): 2.7478416
• Log P: 3.9170513
• 摩尔折射率: 116.4178 cm^3
• 极化性: 41.469032 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.43
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4