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

• ChemBase编号: 829920
• 分子式: C19H19N5O3S
• 平均质量: 397.45086
• 单一同位素质量: 397.12086049
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C19H19N5O3S/c1-12-21-15-8-13(4-5-17(15)28-12)26-11-14-9-16(22-27-14)19(25)24(3)10-18-20-6-7-23(18)2/h4-9H,10-11H2,1-3H3
• InChIKey: RJTIRVJZYFNMSZ-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-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1226498
• LogD (pH = 7.4): 1.6568625
• Log P: 1.6745732
• 摩尔折射率: 104.2556 cm^3
• 极化性: 40.20331 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.8
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6