N-(cyclobutylmethyl)-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 380178
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)OCc1onc(c1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C23H27N3O4S/c1-15-24-20-10-17(7-8-22(20)31-15)29-14-19-11-21(25-30-19)23(27)26(12-16-4-2-5-16)13-18-6-3-9-28-18/h7-8,10-11,16,18H,2-6,9,12-14H2,1H3
• InChIKey: UHBWZJIYIUVZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(cyclobutylmethyl)-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.412252
• LogD (pH = 7.4): 3.415422
• Log P: 3.4154625
• 摩尔折射率: 117.2622 cm^3
• 极化性: 45.98672 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.21
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8