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

• ChemBase编号: 713003
• 分子式: C25H31ClN2O4
• 平均质量: 458.97764
• 单一同位素质量: 458.19723516
• SMILES: N1(C(=O)COc2c(Cl)cccc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C25H31ClN2O4/c1-30-17-20-5-4-10-27(15-20)14-19-8-9-23-21(13-19)16-28(11-12-31-23)25(29)18-32-24-7-3-2-6-22(24)26/h2-3,6-9,13,20H,4-5,10-12,14-18H2,1H3
• InChIKey: NNGVIHJIAOMYDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.518347
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18482885
• LogD (pH = 7.4): 1.8178885
• Log P: 3.3380294
• 摩尔折射率: 125.8704 cm^3
• 极化性: 49.06882 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.52
• LOG S: -3.53
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6