3-hydroxy-2-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 819470
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1(C(=O)NCC2CN(C/C(=C/CC)/C)CC2)c(c(O)ccc1)C
• Canonical SMILES: CC/C=C(/CN1CCC(C1)CNC(=O)c1cccc(c1C)O)\C
• InChI: InChI=1S/C19H28N2O2/c1-4-6-14(2)12-21-10-9-16(13-21)11-20-19(23)17-7-5-8-18(22)15(17)3/h5-8,16,22H,4,9-13H2,1-3H3,(H,20,23)/b14-6+
• InChIKey: NBZFXECOZBDKMG-MKMNVTDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-hydroxy-2-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-hydroxy-2-methyl-N-({1-[(2E)-2-methylpent-2-en-1-yl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.523471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11643191
• LogD (pH = 7.4): 1.4024725
• Log P: 2.5958292
• 摩尔折射率: 96.3437 cm^3
• 极化性: 36.346706 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.11
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6