7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 598676
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC3(CC1)OCCCC3O)cc2
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H23N3O4/c1-21-12-20-15-11-13(4-5-14(15)18(21)25)17(24)22-8-6-19(7-9-22)16(23)3-2-10-26-19/h4-5,11-12,16,23H,2-3,6-10H2,1H3
• InChIKey: CWVFPRWXGOGJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3-methylquinazolin-4-one
• 别名: 7-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-3-methylquinazolin-4(3H)-one

理论计算性质

Provided by Chembridge

• Log P: -0.91
• LOG S: -2.34
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 98.5365 cm^3
• 极化性: 36.144 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09351435
• LogD (pH = 7.4): -0.0931768
• Log P: -0.09317238