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

• ChemBase编号: 540691
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c12nc(cn1CCS2)CNC(=O)C1Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H18N4O2S/c1-19-10-14(22-13-5-3-2-4-12(13)19)15(21)17-8-11-9-20-6-7-23-16(20)18-11/h2-5,9,14H,6-8,10H2,1H3,(H,17,21)
• InChIKey: QLWYRVHNQJKUMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8678055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6091024
• LogD (pH = 7.4): 1.6506156
• Log P: 1.6511743
• 摩尔折射率: 89.9379 cm^3
• 极化性: 34.198483 Å^3
• 极化表面积: 59.39 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: -2.82
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3