2-(2-hydroxyethyl)-N-[2-methyl-5-(3-methylbutanamido)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 704193
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(NC(=O)CC(C)C)ccc1C
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1cc(ccc1C)NC(=O)CC(C)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)10-17(25)21-14-5-4-13(3)15(11-14)22-19(27)23-8-7-20-18(26)16(23)6-9-24/h4-5,11-12,16,24H,6-10H2,1-3H3,(H,20,26)(H,21,25)(H,22,27)
• InChIKey: SXZVVQVMGDUEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-N-[2-methyl-5-(3-methylbutanamido)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-N-[2-methyl-5-(3-methylbutanamido)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-N-{2-methyl-5-[(3-methylbutanoyl)amino]phenyl}-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0969715
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.813024
• LogD (pH = 7.4): 0.81302315
• Log P: 0.813024
• 摩尔折射率: 104.8093 cm^3
• 极化性: 38.868637 Å^3
• 极化表面积: 110.77 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: 4
• 质子供体: 4
• Log P: -0.31
• LOG S: -2.99
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6