2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-1-benzofuran-5-carboxamide

• ChemBase编号: 681699
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: C(=O)(c1cc2cc(oc2cc1)C)NC1CC2(OC1)CCCC2
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H21NO3/c1-12-8-14-9-13(4-5-16(14)22-12)17(20)19-15-10-18(21-11-15)6-2-3-7-18/h4-5,8-9,15H,2-3,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: HVWFAOTXBPKRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-1-oxaspiro[4.4]non-3-yl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.889322
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5859437
• LogD (pH = 7.4): 2.585944
• Log P: 2.585944
• 摩尔折射率: 83.9368 cm^3
• 极化性: 33.26572 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.0
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 2