N-(1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}cyclopentyl)-4-methoxyaniline

• ChemBase编号: 699376
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)C2(Nc3ccc(cc3)OC)CCCC2)Cc2n(cnc2)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1(CCCC1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H26N4O2/c1-26-18-7-5-16(6-8-18)22-20(9-2-3-10-20)19(25)23-11-4-12-24-15-21-13-17(24)14-23/h5-8,13,15,22H,2-4,9-12,14H2,1H3
• InChIKey: CKDRTXYPRNCDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}cyclopentyl)-4-methoxyaniline
• IUPAC传统名: N-(1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}cyclopentyl)-4-methoxyaniline
• 别名: N-[1-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)cyclopentyl]-4-methoxyaniline

理论计算性质

JChem

• Acid pKa: 16.765045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1486135
• LogD (pH = 7.4): 1.595185
• Log P: 1.6277096
• 摩尔折射率: 102.1062 cm^3
• 极化性: 38.55879 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4