N-methyl-5-(1,4-oxazepan-4-ylmethyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 400927
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(n2c(n1)scc2)CN1CCCOCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCOCCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O2S/c1-23(10-8-17-6-3-2-4-7-17)20(26)19-18(25-12-15-28-21(25)22-19)16-24-9-5-13-27-14-11-24/h2-4,6-7,12,15H,5,8-11,13-14,16H2,1H3
• InChIKey: JAEBGCKTGCFFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1,4-oxazepan-4-ylmethyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-(1,4-oxazepan-4-ylmethyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-(1,4-oxazepan-4-ylmethyl)-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): 1.0780133
• LogD (pH = 7.4): 2.1316078
• Log P: 2.193085
• 摩尔折射率: 123.7399 cm^3
• 极化性: 42.47566 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.93
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6