diethyl[(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 495629
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCCn2c(C1)cnc2)C)CC
• InChI: InChI=1S/C18H26N4O2/c1-4-20(5-2)12-16-9-17(14(3)24-16)18(23)21-7-6-8-22-13-19-10-15(22)11-21/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: JYBWVZWJXNSHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: diethyl[(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylfuran-2-yl)methyl]amine
• 别名: N-{[4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-5-methyl-2-furyl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2525082
• LogD (pH = 7.4): -0.036216497
• Log P: 0.824174
• 摩尔折射率: 95.7483 cm^3
• 极化性: 35.576424 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5