N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 581545
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: C1(=C(OCCO1)C)C(=O)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H23FN4O3/c1-14-6-5-8-17-20(14)27-19(13-26-23(29)21-15(2)30-10-11-31-21)28-22(17)25-12-16-7-3-4-9-18(16)24/h3-9H,10-13H2,1-2H3,(H,26,29)(H,25,27,28)
• InChIKey: SUBDRCLGHVIXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.87504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6495197
• LogD (pH = 7.4): 2.6606019
• Log P: 2.6607585
• 摩尔折射率: 118.5512 cm^3
• 极化性: 44.551186 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -6.56
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6