1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-one

• ChemBase编号: 318703
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: [nH]1c(nnc1CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1)c1ccccc1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C27H33N5O3/c1-34-19-21-6-5-11-31(17-21)16-20-9-10-24-23(14-20)18-32(12-13-35-24)26(33)15-25-28-27(30-29-25)22-7-3-2-4-8-22/h2-4,7-10,14,21H,5-6,11-13,15-19H2,1H3,(H,28,29,30)
• InChIKey: PYXUBIWDLGLEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethanone
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 9.487002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7785966
• LogD (pH = 7.4): 0.8504461
• Log P: 1.9794506
• 摩尔折射率: 147.5752 cm^3
• 极化性: 52.703163 Å^3
• 极化表面积: 83.58 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: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 6