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

• ChemBase编号: 336583
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C27H36N2O4/c1-31-20-23-6-4-12-28(18-23)17-22-8-10-26-24(15-22)19-29(13-14-33-26)27(30)11-9-21-5-3-7-25(16-21)32-2/h3,5,7-8,10,15-16,23H,4,6,9,11-14,17-20H2,1-2H3
• InChIKey: NXAHUQLAYGAZTG-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)-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(3-methoxyphenyl)propan-1-one
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-[3-(3-methoxyphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18511632
• LogD (pH = 7.4): 1.818175
• Log P: 3.3383183
• 摩尔折射率: 130.8896 cm^3
• 极化性: 50.859154 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.56
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6