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

• ChemBase编号: 609247
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCn1nccc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C19H19N5O3S/c1-13-21-15-10-14(4-5-17(15)28-13)26-12-18-22-16(11-27-18)19(25)23(2)8-9-24-7-3-6-20-24/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: IPLZGFGFDUAPLJ-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-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.48
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 0.08

JChem

• 摩尔折射率: 114.1738 cm^3
• 极化性: 40.273026 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7285184
• LogD (pH = 7.4): 1.7317781
• Log P: 1.7318199