1-(methoxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 680880
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(ncc(s1)CN(C(=O)C1(COC)CCC1)C)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C18H22N2O2S/c1-20(17(21)18(13-22-2)9-6-10-18)12-15-11-19-16(23-15)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
• InChIKey: FCYAHZBGLQMWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1000469
• LogD (pH = 7.4): 3.100271
• Log P: 3.1002738
• 摩尔折射率: 101.9931 cm^3
• 极化性: 36.121555 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.9
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6