5-methoxy-9-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 771684
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(CC1)OCCCC2OC
• InChI: InChI=1S/C21H27NO5/c1-14-16-7-6-15(24-2)13-17(16)27-19(14)20(23)22-10-8-21(9-11-22)18(25-3)5-4-12-26-21/h6-7,13,18H,4-5,8-12H2,1-3H3
• InChIKey: KYYGPPOWDLAYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0096567
• LogD (pH = 7.4): 2.0096567
• Log P: 2.0096567
• 摩尔折射率: 101.7726 cm^3
• 极化性: 40.175026 Å^3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 3