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

• ChemBase编号: 431346
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c12nc(cn1ccs2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H17N3O2S/c21-16(18-10-14-11-20-6-8-23-17(20)19-14)13-5-7-22-15-4-2-1-3-12(15)9-13/h1-4,6,8,11,13H,5,7,9-10H2,(H,18,21)
• InChIKey: ORWVOIGXZHRQSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0000799
• LogD (pH = 7.4): 2.0099015
• Log P: 2.0100284
• 摩尔折射率: 99.5364 cm^3
• 极化性: 33.7848 Å^3
• 极化表面积: 55.63 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: 3.18
• LOG S: -4.3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3