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

• ChemBase编号: 535464
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12nc(cn1CCS2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N3O2S/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/h1-4,11,13H,5-10H2,(H,18,21)
• InChIKey: HNIACBOGMVFKRB-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}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[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: 13.876218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1344264
• LogD (pH = 7.4): 2.1759288
• Log P: 2.1764863
• 摩尔折射率: 90.3999 cm^3
• 极化性: 34.8841 Å^3
• 极化表面积: 56.15 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: 1.19
• LOG S: -2.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3