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

• ChemBase编号: 707461
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: n12c(ncc1CNC(=O)CN1Cc3c(OC(C1)c1ccccc1)cccc3)cccc2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C25H24N4O2/c30-25(27-15-21-14-26-24-12-6-7-13-29(21)24)18-28-16-20-10-4-5-11-22(20)31-23(17-28)19-8-2-1-3-9-19/h1-14,23H,15-18H2,(H,27,30)
• InChIKey: SVISKNFSYUEWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.827514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90512675
• LogD (pH = 7.4): 2.5746775
• Log P: 2.6951811
• 摩尔折射率: 120.5497 cm^3
• 极化性: 46.20108 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: 3.71
• LOG S: -4.68
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5