N-(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 362488
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)CCCN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: O=C(N(CCCN1c2ccccc2CCc2c1cccc2)C)CN1CCOC1=O
• InChI: InChI=1S/C23H27N3O3/c1-24(22(27)17-25-15-16-29-23(25)28)13-6-14-26-20-9-4-2-7-18(20)11-12-19-8-3-5-10-21(19)26/h2-5,7-10H,6,11-17H2,1H3
• InChIKey: NWCRVFOGZOTCNS-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-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 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-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.42191
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.071603
• LogD (pH = 7.4): 3.071622
• Log P: 3.0716221
• 摩尔折射率: 112.2316 cm^3
• 极化性: 42.8135 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.36
• LOG S: -6.05
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6