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

• ChemBase编号: 744215
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=O)N(CC2(O1)CN(CCOc1ccc(cc1)OCCC)CCC2)C
• Canonical SMILES: CCCOc1ccc(cc1)OCCN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H28N2O4/c1-3-12-23-16-5-7-17(8-6-16)24-13-11-21-10-4-9-19(15-21)14-20(2)18(22)25-19/h5-8H,3-4,9-15H2,1-2H3
• InChIKey: VZXHOYLSQOXDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(4-propoxyphenoxy)ethyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(4-propoxyphenoxy)ethyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[2-(4-propoxyphenoxy)ethyl]-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): 0.008842782
• LogD (pH = 7.4): 1.7829543
• Log P: 2.6385164
• 摩尔折射率: 95.3218 cm^3
• 极化性: 37.59942 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.51
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7