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

• ChemBase编号: 562227
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c12nc(cn1CCS2)CNC(=O)C1c2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H17N3OS/c20-15(14-6-5-11-3-1-2-4-13(11)14)17-9-12-10-19-7-8-21-16(19)18-12/h1-4,10,14H,5-9H2,(H,17,20)
• InChIKey: OEQSATMHTDFRBT-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-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.811371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3707576
• LogD (pH = 7.4): 2.4122598
• Log P: 2.4128172
• 摩尔折射率: 84.3063 cm^3
• 极化性: 32.355156 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.29
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3