N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 591239
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2cnc3n(c2=O)cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C27H26N4O4/c1-34-23-11-5-3-9-20(23)24-18-30(17-19-8-2-4-10-22(19)35-24)15-13-28-26(32)21-16-29-25-12-6-7-14-31(25)27(21)33/h2-12,14,16,24H,13,15,17-18H2,1H3,(H,28,32)
• InChIKey: GFBLAPJNZPJOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.886014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79705966
• LogD (pH = 7.4): 2.3345594
• Log P: 2.5825331
• 摩尔折射率: 133.5942 cm^3
• 极化性: 50.65189 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.59
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5