N-methyl-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 390019
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1oc(cc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C23H26N4O2S/c1-17-9-10-19(29-17)15-25(2)16-20-21(24-23-27(20)13-14-30-23)22(28)26(3)12-11-18-7-5-4-6-8-18/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: JXFJFNAJGNXRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.032821
• LogD (pH = 7.4): 3.2418458
• Log P: 3.3359067
• 摩尔折射率: 131.9532 cm^3
• 极化性: 45.20472 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.67
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 8