N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 707635
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(ncnc1cccc2)OCC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)COc1ncnc2c1cccc2
• InChI: InChI=1S/C19H23N3O4/c23-17(12-25-18-15-3-1-2-4-16(15)20-13-21-18)22-14-5-8-26-19(11-14)6-9-24-10-7-19/h1-4,13-14H,5-12H2,(H,22,23)
• InChIKey: PJILMWQDOHUDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(quinazolin-4-yloxy)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(quinazolin-4-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.762973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60233706
• LogD (pH = 7.4): 0.6027018
• Log P: 0.6027065
• 摩尔折射率: 95.2213 cm^3
• 极化性: 38.131737 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.19
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4