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

• ChemBase编号: 516015
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(CC(=O)N2CCC(N3CCOCC3)CC2)CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)N2CCC(CC2)N2CCOCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C27H35N3O4/c1-32-25-9-5-3-7-23(25)26-19-28(18-21-6-2-4-8-24(21)34-26)20-27(31)30-12-10-22(11-13-30)29-14-16-33-17-15-29/h2-9,22,26H,10-20H2,1H3
• InChIKey: HLKDACIMYSFTMC-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-(morpholin-4-yl)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-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 2-(2-methoxyphenyl)-4-{2-[4-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl}-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): -1.1680366
• LogD (pH = 7.4): 1.7132578
• Log P: 2.1387138
• 摩尔折射率: 132.0667 cm^3
• 极化性: 51.65697 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.04
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4