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

• ChemBase编号: 427134
• 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)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N(CCCN1c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C23H25N3O2/c1-17-16-22(28-24-17)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: ACURJFIUCXNJGJ-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,3-dimethyl-1,2-oxazole-5-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,3-dimethyl-1,2-oxazole-5-carboxamide
• 别名: N-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N,3-dimethylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7755015
• LogD (pH = 7.4): 3.7755537
• Log P: 3.7755542
• 摩尔折射率: 111.4583 cm^3
• 极化性: 41.403214 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: 2.96
• LOG S: -5.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5