4-(9-methoxy-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperazin-2-one

• ChemBase编号: 396664
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(OCC=C)cccc1)CC2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCNC(=O)C1)OC
• InChI: InChI=1S/C25H30N4O5/c1-3-14-34-20-7-5-4-6-18(20)16-27-10-8-19-24(25(32)28-11-9-26-22(30)17-28)21(33-2)15-23(31)29(19)13-12-27/h3-7,15H,1,8-14,16-17H2,2H3,(H,26,30)
• InChIKey: FQZIGLLERILYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(9-methoxy-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(9-methoxy-7-oxo-3-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperazin-2-one
• 别名: 3-[2-(allyloxy)benzyl]-9-methoxy-10-[(3-oxo-1-piperazinyl)carbonyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 13.960777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7901528
• LogD (pH = 7.4): -0.36891147
• Log P: -0.19659725
• 摩尔折射率: 130.2593 cm^3
• 极化性: 48.951622 Å^3
• 极化表面积: 91.42 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.36
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6