2-(1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 324001
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(ncc(s1)CN1C(C(=O)NCC1)CC(=O)NC)c1cc(OC)ccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cnc(s1)c1cccc(c1)OC
• InChI: InChI=1S/C18H22N4O3S/c1-19-16(23)9-15-17(24)20-6-7-22(15)11-14-10-21-18(26-14)12-4-3-5-13(8-12)25-2/h3-5,8,10,15H,6-7,9,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: MGRWGHIOUQMKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.721454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04110657
• LogD (pH = 7.4): 0.6195397
• Log P: 0.6398514
• 摩尔折射率: 109.2407 cm^3
• 极化性: 38.86844 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.36
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6