5-tert-butyl-4-({5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide

• ChemBase编号: 366512
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H32N2O4/c1-19(2,3)17-14(12-15(26-17)18(21)23)13-22-9-7-20(8-10-22)16(24-4)6-5-11-25-20/h12,16H,5-11,13H2,1-4H3,(H2,21,23)
• InChIKey: NWUPDISRMDDBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.093414
• LogD (pH = 7.4): 0.67981225
• Log P: 1.5941308
• 摩尔折射率: 101.2332 cm^3
• 极化性: 39.047718 Å^3
• 极化表面积: 77.93 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: 1
• Log P: 3.67
• LOG S: -4.99
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5