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

• ChemBase编号: 361922
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C24H23N3O3S/c1-15-25-20-12-17(10-11-23(20)31-15)29-14-18-13-21(26-30-18)24(28)27(2)22-9-5-7-16-6-3-4-8-19(16)22/h3-4,6,8,10-13,22H,5,7,9,14H2,1-2H3
• InChIKey: UMRFRHZXTODTJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.481783
• LogD (pH = 7.4): 4.484953
• Log P: 4.4849935
• 摩尔折射率: 119.2589 cm^3
• 极化性: 46.302143 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -5.98
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5