N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3-propylmorpholine-4-carboxamide

• ChemBase编号: 847661
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1C(COCC1)CCC)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: CCCC1COCCN1C(=O)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C19H27N3O3/c1-3-5-16-13-25-11-10-22(16)19(24)20-17-12-15(8-7-14(17)2)21-9-4-6-18(21)23/h7-8,12,16H,3-6,9-11,13H2,1-2H3,(H,20,24)
• InChIKey: NKIXFAACGIBUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3-propylmorpholine-4-carboxamide
• IUPAC传统名: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3-propylmorpholine-4-carboxamide
• 别名: N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3-propylmorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.232752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3321292
• LogD (pH = 7.4): 2.3321285
• Log P: 2.3321292
• 摩尔折射率: 97.9248 cm^3
• 极化性: 36.965828 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4