N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 337179
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: c12c(c(cc(=O)n1CCN(C/C(=C/c1ccccc1)/C)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C28H30FN3O3/c1-20(15-21-7-4-3-5-8-21)19-31-12-11-24-27(25(35-2)17-26(33)32(24)14-13-31)28(34)30-18-22-9-6-10-23(29)16-22/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,30,34)/b20-15+
• InChIKey: WQPACDMRSNUUQZ-HMMYKYKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-9-methoxy-3-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(3-fluorobenzyl)-9-methoxy-3-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.603315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3587608
• LogD (pH = 7.4): 2.8130064
• Log P: 3.0034082
• 摩尔折射率: 138.3318 cm^3
• 极化性: 51.563007 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.56
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6