4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]oxane-4-carboxylic acid

• ChemBase编号: 626987
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: C1(NC(=O)CC2c3c(CC2)cccc3)(C(=O)O)CCOCC1
• Canonical SMILES: O=C(NC1(CCOCC1)C(=O)O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H21NO4/c19-15(18-17(16(20)21)7-9-22-10-8-17)11-13-6-5-12-3-1-2-4-14(12)13/h1-4,13H,5-11H2,(H,18,19)(H,20,21)
• InChIKey: YWLIWLSUBZTNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]oxane-4-carboxylic acid
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]oxane-4-carboxylic acid
• 别名: 4-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9036891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12582071
• LogD (pH = 7.4): -1.7353585
• Log P: 1.4763273
• 摩尔折射率: 81.073 cm^3
• 极化性: 31.488495 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.71
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4