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

• ChemBase编号: 489120
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C22H26N4O2/c1-16(27)25-11-4-12-26(14-13-25)22(28)23-19-10-9-18-8-7-17-5-2-3-6-20(17)24-21(18)15-19/h2-3,5-6,9-10,15,24H,4,7-8,11-14H2,1H3,(H,23,28)
• InChIKey: DGZHVXSYCFTMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.60288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4617774
• LogD (pH = 7.4): 2.4617789
• Log P: 2.461779
• 摩尔折射率: 111.3442 cm^3
• 极化性: 41.401318 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.49
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1