4-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propoxy)benzamide

• ChemBase编号: 758017
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12(CCN(CC1)CCCOc1ccc(C(=O)N)cc1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H28N2O4/c20-18(23)15-4-6-16(7-5-15)24-13-2-10-21-11-8-19(9-12-21)17(22)3-1-14-25-19/h4-7,17,22H,1-3,8-14H2,(H2,20,23)
• InChIKey: WZSUJCOGHNYCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propoxy)benzamide
• IUPAC传统名: 4-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propoxy)benzamide
• 别名: 4-[3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)propoxy]benzamide

理论计算性质

JChem

• Acid pKa: 13.895371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6213524
• LogD (pH = 7.4): -0.9165278
• Log P: 0.40523645
• 摩尔折射率: 96.3527 cm^3
• 极化性: 37.32899 Å^3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 6