N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 595420
• 分子式: C15H21N3OS2
• 平均质量: 323.47674
• 单一同位素质量: 323.11260431
• SMILES: n1c(sc(c1C)C)C(NC(=O)CCc1c(ncs1)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C15H21N3OS2/c1-5-12(15-17-9(2)11(4)21-15)18-14(19)7-6-13-10(3)16-8-20-13/h8,12H,5-7H2,1-4H3,(H,18,19)
• InChIKey: HPIJCLWOIJKOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.906416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.719003
• LogD (pH = 7.4): 2.7198367
• Log P: 2.7198486
• 摩尔折射率: 86.2372 cm^3
• 极化性: 33.0459 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.58
• LOG S: -3.76
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6