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

• ChemBase编号: 538662
• 分子式: C23H21N3O4S
• 平均质量: 435.49554
• 单一同位素质量: 435.12527717
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C23H21N3O4S/c1-14-24-19-10-16(7-8-22(19)31-14)28-13-18-11-20(25-30-18)23(27)26(2)12-17-9-15-5-3-4-6-21(15)29-17/h3-8,10-11,17H,9,12-13H2,1-2H3
• InChIKey: FCALTJIMPQTIGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.512222
• LogD (pH = 7.4): 3.5153923
• Log P: 3.5154328
• 摩尔折射率: 115.9965 cm^3
• 极化性: 45.231853 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.38
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6