N-[2-(1-hydroxycyclopentyl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 699069
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCC1(O)CCCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCCC1(O)CCCC1
• InChI: InChI=1S/C20H23N3O4S/c1-13-22-15-10-14(4-5-17(15)28-13)26-12-18-23-16(11-27-18)19(24)21-9-8-20(25)6-2-3-7-20/h4-5,10-11,25H,2-3,6-9,12H2,1H3,(H,21,24)
• InChIKey: UADAWOSFNQKMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.215263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9237221
• LogD (pH = 7.4): 1.9268452
• Log P: 1.9268912
• 摩尔折射率: 103.7452 cm^3
• 极化性: 41.12601 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.08
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7