N-{[8-(1-benzofuran-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 323676
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(oc2c(c1)cccc2)CN1CCC2(OC(CNC(=O)C3CCOCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCC2(O1)CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H32N2O4/c27-23(18-6-13-28-14-7-18)25-16-20-5-8-24(30-20)9-11-26(12-10-24)17-21-15-19-3-1-2-4-22(19)29-21/h1-4,15,18,20H,5-14,16-17H2,(H,25,27)
• InChIKey: ANUJYHMFEHXXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(1-benzofuran-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[8-(1-benzofuran-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[8-(1-benzofuran-2-ylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.345703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4008583
• LogD (pH = 7.4): 0.20417875
• Log P: 1.787155
• 摩尔折射率: 115.0399 cm^3
• 极化性: 46.09888 Å^3
• 极化表面积: 63.94 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: 1.76
• LOG S: -4.14
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5