ethyl 2-[(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)amino]acetate

• ChemBase编号: 852484
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2cc(NCC(=O)OCC)ccc2)Cc2n(cnc2)CCC1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H22N4O3/c1-2-25-17(23)11-20-15-6-3-5-14(9-15)18(24)21-7-4-8-22-13-19-10-16(22)12-21/h3,5-6,9-10,13,20H,2,4,7-8,11-12H2,1H3
• InChIKey: XWDQYTGCMOKRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)amino]acetate
• 别名: ethyl N-[3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)phenyl]glycinate

理论计算性质

JChem

• Acid pKa: 15.32085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11230356
• LogD (pH = 7.4): 0.33034873
• Log P: 0.36281678
• 摩尔折射率: 95.9639 cm^3
• 极化性: 35.50181 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.92
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6