N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 432885
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1csc2=NCCn12
• InChI: InChI=1S/C16H18N4O2S/c1-19-9-14(22-13-5-3-2-4-12(13)19)15(21)18-8-11-10-23-16-17-6-7-20(11)16/h2-5,10,14H,6-9H2,1H3,(H,18,21)
• InChIKey: RFRTVMRWAQLAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.33781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3703576
• LogD (pH = 7.4): 0.90853244
• Log P: 0.9224711
• 摩尔折射率: 91.8421 cm^3
• 极化性: 34.31171 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.02
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 3