7-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 744975
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(=O)N(CC2(O1)CN(CCOc1c(cc(cc1)C)OC)CCC2)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H26N2O4/c1-14-5-6-15(16(11-14)22-3)23-10-9-20-8-4-7-18(13-20)12-19(2)17(21)24-18/h5-6,11H,4,7-10,12-13H2,1-3H3
• InChIKey: TWOQDSZQFRWOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18109024
• LogD (pH = 7.4): 1.5814583
• Log P: 2.2726076
• 摩尔折射率: 91.0904 cm^3
• 极化性: 35.68813 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.77
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5