N-(1-benzylpiperidin-4-yl)-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 346004
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCC1CN(CC(=O)NC2CCN(CC2)Cc2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H35N3O3/c1-3-23-18-29(17-21-15-24(31-2)9-10-25(21)32-23)19-26(30)27-22-11-13-28(14-12-22)16-20-7-5-4-6-8-20/h4-10,15,22-23H,3,11-14,16-19H2,1-2H3,(H,27,30)
• InChIKey: DPPZEJOJPGVENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-(1-benzyl-4-piperidinyl)-2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.37739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99220395
• LogD (pH = 7.4): 1.712268
• Log P: 3.0128686
• 摩尔折射率: 127.3681 cm^3
• 极化性: 49.8594 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -3.05
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5