N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 493445
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C24H28N2O2/c1-2-26-16-17(13-24(26)28)15-25-23(27)14-22-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)22/h3-10,17,22H,2,11-16H2,1H3,(H,25,27)
• InChIKey: DNMZYJHLDGYDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.939793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9455388
• LogD (pH = 7.4): 2.945539
• Log P: 2.945539
• 摩尔折射率: 111.5527 cm^3
• 极化性: 42.826603 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4