1-ethyl-N,2,5-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 414924
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H23N3OS/c1-6-19-11(2)9-14(13(19)4)16(20)18(5)8-7-15-12(3)17-10-21-15/h9-10H,6-8H2,1-5H3
• InChIKey: USGCTKUSPUVWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,2,5-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-ethyl-N,2,5-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrole-3-carboxamide
• 别名: 1-ethyl-N,2,5-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2661378
• LogD (pH = 7.4): 2.2664616
• Log P: 2.2664657
• 摩尔折射率: 88.6953 cm^3
• 极化性: 32.660053 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.92
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5