5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 693224
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(nc(ncc1F)CC1Cc2c(OC1)cc(cc2)OC)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C19H22FN3O2/c1-24-15-5-4-14-8-13(12-25-17(14)10-15)9-18-21-11-16(20)19(22-18)23-6-2-3-7-23/h4-5,10-11,13H,2-3,6-9,12H2,1H3
• InChIKey: JXDDUEVCXXTJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6242487
• LogD (pH = 7.4): 3.652345
• Log P: 3.6527154
• 摩尔折射率: 94.8355 cm^3
• 极化性: 35.271976 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 3.68
• LOG S: -4.85
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4