methyl 1-{3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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: 590079
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1occc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C25H31N3O6/c1-32-21-17-22(29)27-15-14-26(11-5-7-18-8-6-16-34-18)13-10-19(27)23(21)24(30)28-12-4-3-9-20(28)25(31)33-2/h5-8,16-17,20H,3-4,9-15H2,1-2H3/b7-5+
• InChIKey: LFQOWGWJLFXCAM-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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-[(2E)-3-(2-furyl)-2-propen-1-yl]-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): -0.01989614
• LogD (pH = 7.4): 0.82807726
• Log P: 0.8629945
• 摩尔折射率: 129.2494 cm^3
• 极化性: 48.483032 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: 2.09
• LOG S: -2.69
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5