methyl 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 720927
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C28H32N4O4/c1-30(2)23-8-6-21(7-9-23)5-4-15-31-16-12-24-27(28(34)35-3)25(19-26(33)32(24)18-17-31)36-20-22-10-13-29-14-11-22/h4-11,13-14,19H,12,15-18,20H2,1-3H3/b5-4+
• InChIKey: HZXKJBMOHNIVSJ-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-7-oxo-9-(4-pyridinylmethoxy)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69067323
• LogD (pH = 7.4): 2.2856743
• Log P: 2.4702106
• 摩尔折射率: 144.1553 cm^3
• 极化性: 53.54779 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.29
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7