N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 691096
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H25NO3/c1-13-6-7-15-14(2)17(23-16(15)10-13)18(21)20-11-19(12-22-3)8-4-5-9-19/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: JPUFZUGFMVWMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{[1-(methoxymethyl)cyclopentyl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.082018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5636003
• LogD (pH = 7.4): 3.5636003
• Log P: 3.5636003
• 摩尔折射率: 90.9021 cm^3
• 极化性: 35.769146 Å^3
• 极化表面积: 51.47 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.03
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5