2-[4-({4-[2-(2-methylphenyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 558873
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO)c1c(c2c(C)cccc2)cccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C30H35N3O3/c1-23-6-2-3-7-26(23)27-8-4-5-9-28(27)30(35)33-17-19-36-29-11-10-24(20-25(29)22-33)21-32-14-12-31(13-15-32)16-18-34/h2-11,20,34H,12-19,21-22H2,1H3
• InChIKey: UFAQHLHKVXLOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[2-(2-methylphenyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({4-[2-(2-methylphenyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-[4-({4-[(2'-methyl-2-biphenylyl)carbonyl]-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): 1.399356
• LogD (pH = 7.4): 3.169533
• Log P: 3.9255762
• 摩尔折射率: 145.0991 cm^3
• 极化性: 56.80516 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -3.35
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6