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

• ChemBase编号: 550684
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H37N3O5/c1-33-25-7-3-21(18-26(25)34-2)5-8-27(32)30-14-16-35-24-6-4-22(17-23(24)20-30)19-29-11-9-28(10-12-29)13-15-31/h3-4,6-7,17-18,31H,5,8-16,19-20H2,1-2H3
• InChIKey: RQIGYAFMKWLDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 2-[4-({4-[3-(3,4-dimethoxyphenyl)propanoyl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6519074
• LogD (pH = 7.4): 1.1182704
• Log P: 1.874321
• 摩尔折射率: 136.5005 cm^3
• 极化性: 52.99249 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.7
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 7