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

• ChemBase编号: 694522
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C1(CC(=O)N(Cc2n(ccn2)CC)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C24H27N3O/c1-3-27-15-14-25-23(27)17-26(2)24(28)16-22-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)22/h4-11,14-15,22H,3,12-13,16-17H2,1-2H3
• InChIKey: QXKPCXCGHXIREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-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-ethylimidazol-2-yl)methyl]-N-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-1H-imidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4051375
• LogD (pH = 7.4): 3.9228985
• Log P: 3.939566
• 摩尔折射率: 113.0457 cm^3
• 极化性: 43.16059 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4