2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 765248
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(CC(=O)N2CCC(CC2)Oc2cnccc2)CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)N2CCC(CC2)Oc2cccnc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H31N3O4/c1-33-26-11-5-3-9-24(26)27-19-30(18-21-7-2-4-10-25(21)35-27)20-28(32)31-15-12-22(13-16-31)34-23-8-6-14-29-17-23/h2-11,14,17,22,27H,12-13,15-16,18-20H2,1H3
• InChIKey: BNWDUANLWOTJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethanone
• 别名: 2-(2-methoxyphenyl)-4-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3049105
• LogD (pH = 7.4): 2.6500797
• Log P: 2.764947
• 摩尔折射率: 133.3684 cm^3
• 极化性: 52.174137 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.08
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5