1-(6-methoxy-3-methyl-1-benzofuran-2-amido)cyclopentane-1-carboxylic acid

• ChemBase编号: 574749
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C17H19NO5/c1-10-12-6-5-11(22-2)9-13(12)23-14(10)15(19)18-17(16(20)21)7-3-4-8-17/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: QSGVQHVECFNWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-3-methyl-1-benzofuran-2-amido)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(6-methoxy-3-methyl-1-benzofuran-2-amido)cyclopentane-1-carboxylic acid
• 别名: 1-{[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]amino}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9653547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0004973
• LogD (pH = 7.4): -0.63533443
• Log P: 2.5432692
• 摩尔折射率: 82.7937 cm^3
• 极化性: 32.685368 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.76
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4