ethyl 4-(10-{[1-(furan-2-yl)ethyl]carbamoyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl)piperidine-1-carboxylate

• ChemBase编号: 648423
• 分子式: C25H34N4O6
• 平均质量: 486.56066
• 单一同位素质量: 486.24783483
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C1CCN(C(=O)OCC)CC1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2n(CC1)c(=O)cc(c2C(=O)NC(c1ccco1)C)OC
• InChI: InChI=1S/C25H34N4O6/c1-4-34-25(32)28-10-7-18(8-11-28)27-12-9-19-23(21(33-3)16-22(30)29(19)14-13-27)24(31)26-17(2)20-6-5-15-35-20/h5-6,15-18H,4,7-14H2,1-3H3,(H,26,31)
• InChIKey: HVTFCLUDTGDSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(10-{[1-(furan-2-yl)ethyl]carbamoyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(10-{[1-(furan-2-yl)ethyl]carbamoyl}-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-3-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[10-({[1-(2-furyl)ethyl]amino}carbonyl)-9-methoxy-7-oxo-1,4,5,7-tetrahydropyrido[1,2-d][1,4]diazepin-3(2H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.175518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8542683
• LogD (pH = 7.4): -0.28575274
• Log P: -0.010422472
• 摩尔折射率: 131.8064 cm^3
• 极化性: 49.804844 Å^3
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.98
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 4