N-(5-tert-butyl-2-methoxyphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 468527
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1cc(ccc1OC)C(C)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,3)12-5-6-15(25-4)13(11-12)20-17(24)21-9-8-19-16(23)14(21)7-10-22/h5-6,11,14,22H,7-10H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: XSRJJDYOFUIBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.801973
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0171534
• LogD (pH = 7.4): 1.0171373
• Log P: 1.0171536
• 摩尔折射率: 96.2577 cm^3
• 极化性: 36.490986 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.05
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5