N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 818622
• 分子式: C16H21ClN4O4
• 平均质量: 368.81534
• 单一同位素质量: 368.12513285
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)NC)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C16H21ClN4O4/c1-9-6-11(13(25-3)7-10(9)17)20-16(24)21-5-4-19-15(23)12(21)8-14(22)18-2/h6-7,12H,4-5,8H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)
• InChIKey: GZGXHXRPSVWJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.783311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.35143495
• LogD (pH = 7.4): 0.35141817
• Log P: 0.35143518
• 摩尔折射率: 93.783 cm^3
• 极化性: 35.373207 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.99
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4