2-amino-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 854154
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c(sc2c1c(cc(C(=O)NCC1ON=C(C1)CC)c2)C)N
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C15H18N4O2S/c1-3-10-6-11(21-19-10)7-17-14(20)9-4-8(2)13-12(5-9)22-15(16)18-13/h4-5,11H,3,6-7H2,1-2H3,(H2,16,18)(H,17,20)
• InChIKey: YAVDJZPBOHFCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.681046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5391088
• LogD (pH = 7.4): 2.576871
• Log P: 2.5773735
• 摩尔折射率: 85.2859 cm^3
• 极化性: 33.103733 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.5
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4