N-(3-hydroxypropyl)-3-(2-methyl-1H-imidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 388099
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: n1(c(ncc1)C)CCC(=O)N(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(C(=O)CCn1ccnc1C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H23N3O2S/c1-13-4-5-15(22-13)12-19(8-3-11-20)16(21)6-9-18-10-7-17-14(18)2/h4-5,7,10,20H,3,6,8-9,11-12H2,1-2H3
• InChIKey: ZXGWVHNKBMOWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-3-(2-methyl-1H-imidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-(3-hydroxypropyl)-3-(2-methylimidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-(3-hydroxypropyl)-3-(2-methyl-1H-imidazol-1-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19752519
• LogD (pH = 7.4): 0.9662809
• Log P: 1.2099952
• 摩尔折射率: 88.4663 cm^3
• 极化性: 33.65316 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8