methyl 1-{3-[(5-ethylfuran-2-yl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 551981
• 分子式: C25H33N3O6
• 平均质量: 471.54602
• 单一同位素质量: 471.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc(cc1)CC)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C25H33N3O6/c1-4-17-8-9-18(34-17)16-26-12-10-19-23(21(32-2)15-22(29)27(19)14-13-26)24(30)28-11-6-5-7-20(28)25(31)33-3/h8-9,15,20H,4-7,10-14,16H2,1-3H3
• InChIKey: QXZORXVUYFDAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64240605
• LogD (pH = 7.4): 0.7945258
• Log P: 0.9751625
• 摩尔折射率: 128.6045 cm^3
• 极化性: 48.57869 Å^3
• 极化表面积: 92.53 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: 0
• Log P: 2.65
• LOG S: -2.97
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4