7-{2-[(4-chlorophenyl)methoxy]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 719433
• 分子式: C17H22ClNO3
• 平均质量: 323.81448
• 单一同位素质量: 323.12882125
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C17H22ClNO3/c18-15-3-1-14(2-4-15)11-21-10-8-19-12-17(6-5-16(19)20)7-9-22-13-17/h1-4H,5-13H2
• InChIKey: GFWOTKXVZNCSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(4-chlorophenyl)methoxy]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[(4-chlorophenyl)methoxy]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[(4-chlorobenzyl)oxy]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0019736
• LogD (pH = 7.4): 2.0019739
• Log P: 2.0019739
• 摩尔折射率: 85.8805 cm^3
• 极化性: 33.60239 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.66
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5