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

• ChemBase编号: 414967
• 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(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H19N5O3S/c1-11-8-20-18(21-11)9-24(3)19(25)16-7-14(27-23-16)10-26-13-4-5-17-15(6-13)22-12(2)28-17/h4-8H,9-10H2,1-3H3,(H,20,21)
• InChIKey: SNBHGBFUIYULQI-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-[(4-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-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.12

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.999268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95076406
• LogD (pH = 7.4): 1.563023
• Log P: 1.5822673
• 摩尔折射率: 103.9504 cm^3
• 极化性: 40.208054 Å^3
• 极化表面积: 97.14 Å^2