N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 626491
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: n1c(scc1CN(C(=O)CC1C(=O)NCCN1CC=C(C)C)C)C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C19H30N4O2S/c1-13(2)6-8-23-9-7-20-18(25)16(23)10-17(24)22(5)11-15-12-26-19(21-15)14(3)4/h6,12,14,16H,7-11H2,1-5H3,(H,20,25)
• InChIKey: JSSANRKQEOXRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.842815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6484037
• LogD (pH = 7.4): 1.6236837
• Log P: 1.6732938
• 摩尔折射率: 105.0266 cm^3
• 极化性: 40.472218 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7