N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 446387
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(c1nc(ncc1)NCC1Cc2c(OC1)cc(cc2)OC)(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-23-12-3-2-11-6-10(9-24-13(11)7-12)8-21-15-20-5-4-14(22-15)16(17,18)19/h2-5,7,10H,6,8-9H2,1H3,(H,20,21,22)
• InChIKey: FTNULMXITQNKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.21711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.095008
• LogD (pH = 7.4): 3.095777
• Log P: 3.0957868
• 摩尔折射率: 83.399 cm^3
• 极化性: 30.19911 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5