methyl 3-(3-ethynylbenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 407604
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(C#C)ccc1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C28H27N3O5/c1-3-20-6-4-8-22(18-20)27(33)30-14-11-23-26(28(34)35-2)24(19-25(32)31(23)16-15-30)36-17-5-7-21-9-12-29-13-10-21/h1,4,6,8-10,12-13,18-19H,5,7,11,14-17H2,2H3
• InChIKey: PQQCFSSLHBURMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-ethynylbenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-ethynylbenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-ethynylbenzoyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6469312
• LogD (pH = 7.4): 1.9852468
• Log P: 1.9929117
• 摩尔折射率: 134.2655 cm^3
• 极化性: 50.88002 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -6.2
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8