N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-(5-phenylpentanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 369432
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCCCc1ccccc1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C28H33N3O5/c1-20(23-12-8-18-36-23)29-28(34)27-22-14-15-30(16-17-31(22)26(33)19-24(27)35-2)25(32)13-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12,18-20H,6-7,11,13-17H2,1-2H3,(H,29,34)
• InChIKey: WUDQIMONJVGRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-(5-phenylpentanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-(5-phenylpentanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-3-(5-phenylpentanoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.975453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.154717
• LogD (pH = 7.4): 2.154717
• Log P: 2.1547182
• 摩尔折射率: 138.508 cm^3
• 极化性: 52.250347 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.86
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 8