N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 861927
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C21H25N3O3/c25-13-15-12-24(9-10-27-14-15)21(26)22-18-8-7-17-6-5-16-3-1-2-4-19(16)23-20(17)11-18/h1-4,7-8,11,15,23,25H,5-6,9-10,12-14H2,(H,22,26)
• InChIKey: QKKAVURIFSPUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586477
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4729872
• LogD (pH = 7.4): 2.4729886
• Log P: 2.4729888
• 摩尔折射率: 106.0817 cm^3
• 极化性: 39.666424 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.76
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 2