3-(furan-2-yl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-phenylpropan-1-one

• ChemBase编号: 595373
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)CC(c2occc2)c2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C29H35N3O4/c33-16-14-30-10-12-31(13-11-30)21-23-8-9-27-25(19-23)22-32(15-18-36-27)29(34)20-26(28-7-4-17-35-28)24-5-2-1-3-6-24/h1-9,17,19,26,33H,10-16,18,20-22H2
• InChIKey: XEDMSSINGUKNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-phenylpropan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-phenylpropan-1-one
• 别名: 2-[4-({4-[3-(2-furyl)-3-phenylpropanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06655113
• LogD (pH = 7.4): 1.8367288
• Log P: 2.5927794
• 摩尔折射率: 140.6856 cm^3
• 极化性: 54.409687 Å^3
• 极化表面积: 69.39 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.86
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 8