2-[3-cyclopentyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 517779
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c2noc3c2CCCC3)nc(nn1CC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1noc2c1CCCC2)C1CCCC1
• InChI: InChI=1S/C16H20N4O3/c21-13(22)9-20-16(17-15(18-20)10-5-1-2-6-10)14-11-7-3-4-8-12(11)23-19-14/h10H,1-9H2,(H,21,22)
• InChIKey: PWTBMVJDUHXUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopentyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-cyclopentyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-cyclopentyl-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.2929854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0371027
• LogD (pH = 7.4): 0.28438818
• Log P: 3.2685375
• 摩尔折射率: 105.131 cm^3
• 极化性: 31.667133 Å^3
• 极化表面积: 94.04 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.26
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 4