2-[2-chloro-4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetamide

• ChemBase编号: 793895
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: C12(CCN(Cc3cc(c(OCC(=O)N)cc3)Cl)CC1)OCCCC2O
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25ClN2O4/c19-14-10-13(3-4-15(14)24-12-17(20)23)11-21-7-5-18(6-8-21)16(22)2-1-9-25-18/h3-4,10,16,22H,1-2,5-9,11-12H2,(H2,20,23)
• InChIKey: RYHCQGJBCXWPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetamide
• 别名: 2-{2-chloro-4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.842489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3940003
• LogD (pH = 7.4): 0.28028727
• Log P: 0.692474
• 摩尔折射率: 95.6441 cm^3
• 极化性: 37.62365 Å^3
• 极化表面积: 85.02 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: 2
• Log P: 2.51
• LOG S: -4.03
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5