8-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 333955
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1c3c(oc1)ccc(c3)CC)CCC2)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C21H26N2O4/c1-3-15-5-6-18-17(11-15)16(13-26-18)12-19(24)23-9-4-7-21(8-10-23)14-22(2)20(25)27-21/h5-6,11,13H,3-4,7-10,12,14H2,1-2H3
• InChIKey: KFGGHUVAVJFYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-ethyl-1-benzofuran-3-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.511115
• LogD (pH = 7.4): 2.511115
• Log P: 2.511115
• 摩尔折射率: 101.3756 cm^3
• 极化性: 40.21581 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.65
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3