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

• ChemBase编号: 486517
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: O1c2c(CC(NCc3cnc(nc3)c3ccc(cc3)OC)C1)cccc2OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CNC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C22H23N3O3/c1-26-19-8-6-16(7-9-19)22-24-12-15(13-25-22)11-23-18-10-17-4-3-5-20(27-2)21(17)28-14-18/h3-9,12-13,18,23H,10-11,14H2,1-2H3
• InChIKey: RNKYJNPXMHJEBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34491986
• LogD (pH = 7.4): 2.0495484
• Log P: 3.2211602
• 摩尔折射率: 117.8398 cm^3
• 极化性: 42.205242 Å^3
• 极化表面积: 65.5 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: 3.25
• LOG S: -3.79
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 4