2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 323231
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: n12c(nc(c1)CNC(=O)CN1Cc3c(OC(c4cscc4)C1)ccc(c3)C)cccc2C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C25H26N4O2S/c1-17-6-7-22-20(10-17)12-28(14-23(31-22)19-8-9-32-16-19)15-25(30)26-11-21-13-29-18(2)4-3-5-24(29)27-21/h3-10,13,16,23H,11-12,14-15H2,1-2H3,(H,26,30)
• InChIKey: QEGZCLZTIFMMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.606349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9093736
• LogD (pH = 7.4): 3.286159
• Log P: 3.3500767
• 摩尔折射率: 127.4467 cm^3
• 极化性: 48.37218 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.97
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5