8-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 366031
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C19H27NO4/c1-15-4-5-16(17(14-15)22-2)23-13-11-20-10-9-19(7-3-12-24-19)8-6-18(20)21/h4-5,14H,3,6-13H2,1-2H3
• InChIKey: MNWQNSYWLXHTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0461838
• LogD (pH = 7.4): 2.046184
• Log P: 2.046184
• 摩尔折射率: 92.2209 cm^3
• 极化性: 35.99692 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.8
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5