5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 706552
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(C(=O)C)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2S/c1-18(29)27-11-6-10-26(13-14-27)17-20-21(24-23-28(20)15-16-31-23)22(30)25(2)12-9-19-7-4-3-5-8-19/h3-5,7-8,15-16H,6,9-14,17H2,1-2H3
• InChIKey: BXSIJHRLGDYSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5278758
• LogD (pH = 7.4): 1.4434645
• Log P: 1.4855994
• 摩尔折射率: 134.9867 cm^3
• 极化性: 46.68009 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.93
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 6