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

• ChemBase编号: 400603
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CC1OCCC1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-20-15-8-13(5-6-17(15)27-12)25-11-18-21-16(10-26-18)19(23)22(2)9-14-4-3-7-24-14/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3
• InChIKey: NIWIYJQJPOHPRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.917659
• LogD (pH = 7.4): 1.9207879
• Log P: 1.920828
• 摩尔折射率: 99.4361 cm^3
• 极化性: 39.36243 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: -0.17
• LOG S: -3.19
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6