4-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 455101
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nc2c(cn1)ccc(c2)F)N1CCC(N2CC(O)COCC2)CC1
• Canonical SMILES: OC1COCCN(C1)C1CCN(CC1)c1ncc2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H23FN4O2/c19-14-2-1-13-10-20-18(21-17(13)9-14)22-5-3-15(4-6-22)23-7-8-25-12-16(24)11-23/h1-2,9-10,15-16,24H,3-8,11-12H2
• InChIKey: DJCGMTKTUWEJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-oxazepan-6-ol
• 别名: 4-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2106862
• LogD (pH = 7.4): 0.5638671
• Log P: 1.5325651
• 摩尔折射率: 93.8796 cm^3
• 极化性: 36.64275 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.4
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2