7-fluoro-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]quinazolin-4-amine

• ChemBase编号: 839205
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c12c(ncnc1cc(cc2)F)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1ncnc2c1ccc(c2)F
• InChI: InChI=1S/C18H16FN3O3/c1-23-15-8-17-16(24-4-5-25-17)6-11(15)9-20-18-13-3-2-12(19)7-14(13)21-10-22-18/h2-3,6-8,10H,4-5,9H2,1H3,(H,20,21,22)
• InChIKey: HRLLPOAZAFHJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 7-fluoro-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]quinazolin-4-amine
• 别名: 7-fluoro-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 18.41097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6823778
• LogD (pH = 7.4): 2.7145085
• Log P: 2.7149346
• 摩尔折射率: 91.5574 cm^3
• 极化性: 35.107758 Å^3
• 极化表面积: 65.5 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.67
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 4