2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 509492
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(C(=O)CN2Cc3c(OC(C2)C)ccc(c3)C)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C26H34N2O4/c1-19-9-10-25-22(12-19)16-27(14-20(2)32-25)17-26(29)28-11-5-6-21(15-28)18-31-24-8-4-7-23(13-24)30-3/h4,7-10,12-13,20-21H,5-6,11,14-18H2,1-3H3
• InChIKey: RWZQDGVQZIPSSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.5050194
• Log P: 3.630533
• 摩尔折射率: 125.4217 cm^3
• 极化性: 48.929684 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1927962

Provided by Chembridge

• Log P: 4.84
• LOG S: -3.96
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0