2-(1,3-benzoxazol-2-yl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide

• ChemBase编号: 593106
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(nc2c(o1)cccc2)CC(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: O=C(N(CCC1(O)CCCC1)C)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H22N2O3/c1-19(11-10-17(21)8-4-5-9-17)16(20)12-15-18-13-6-2-3-7-14(13)22-15/h2-3,6-7,21H,4-5,8-12H2,1H3
• InChIKey: NORYBQWMKPABFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzoxazol-2-yl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(1,3-benzoxazol-2-yl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide
• 别名: 2-(1,3-benzoxazol-2-yl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.740874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6238959
• LogD (pH = 7.4): 1.6238964
• Log P: 1.6238964
• 摩尔折射率: 82.584 cm^3
• 极化性: 33.336567 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.99
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5