N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 780504
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H19N3O2S/c21-16(19-10-14-11-23-17-18-6-7-20(14)17)13-5-8-22-15-4-2-1-3-12(15)9-13/h1-4,11,13H,5-10H2,(H,19,21)
• InChIKey: OTMIKOUQFCDBRN-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}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.223479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89566755
• LogD (pH = 7.4): 1.4338441
• Log P: 1.447783
• 摩尔折射率: 92.3041 cm^3
• 极化性: 34.99846 Å^3
• 极化表面积: 53.93 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: 1.44
• LOG S: -2.84
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3