N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 500920
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: n12c(ncc1CNC(=O)CN1CC(Oc3c(C1)cccc3)c1c(OC)cccc1)cccc2
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCc2cnc3n2cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H26N4O3/c1-32-23-11-5-3-9-21(23)24-17-29(16-19-8-2-4-10-22(19)33-24)18-26(31)28-15-20-14-27-25-12-6-7-13-30(20)25/h2-14,24H,15-18H2,1H3,(H,28,31)
• InChIKey: KGJPVIYXMGRDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.703318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.013875
• LogD (pH = 7.4): 2.46225
• Log P: 2.53751
• 摩尔折射率: 127.0129 cm^3
• 极化性: 48.711914 Å^3
• 极化表面积: 68.1 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: 3.78
• LOG S: -4.74
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5