N-(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N,5-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 718082
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N(CCCN2c3c(CCc4c2cccc4)cccc3)C)ncoc1C
• Canonical SMILES: CN(C(=O)c1ncoc1C)CCCN1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c1-17-22(24-16-28-17)23(27)25(2)14-7-15-26-20-10-5-3-8-18(20)12-13-19-9-4-6-11-21(19)26/h3-6,8-11,16H,7,12-15H2,1-2H3
• InChIKey: LRTBQPMWPASHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N,5-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N,5-dimethyl-1,3-oxazole-4-carboxamide
• 别名: N-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.886889
• LogD (pH = 7.4): 3.88694
• Log P: 3.8869407
• 摩尔折射率: 111.0344 cm^3
• 极化性: 41.402813 Å^3
• 极化表面积: 49.58 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: 3.2
• LOG S: -5.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5