N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 849406
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12nc(cn1ncs2)C(NC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC(c1nc2n(c1)ncs2)C
• InChI: InChI=1S/C19H21N5OS/c1-10-5-11(2)18-15(6-10)14(12(3)22-18)7-17(25)21-13(4)16-8-24-19(23-16)26-9-20-24/h5-6,8-9,13,22H,7H2,1-4H3,(H,21,25)
• InChIKey: BTZXWFDWGNUTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.33475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5365784
• LogD (pH = 7.4): 3.5370479
• Log P: 3.5370543
• 摩尔折射率: 124.5385 cm^3
• 极化性: 39.749516 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -4.84
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4