2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 841899
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CN2Cc3c(OC(C2)CCCC)cccc3)CC(O)CCC1
• Canonical SMILES: CCCCC1CN(CC(=O)N2CCCC(C2)O)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H30N2O3/c1-2-3-9-18-14-21(12-16-7-4-5-10-19(16)25-18)15-20(24)22-11-6-8-17(23)13-22/h4-5,7,10,17-18,23H,2-3,6,8-9,11-15H2,1H3
• InChIKey: JPBNFYNGIQDHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-[(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.86743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84873223
• LogD (pH = 7.4): 2.176387
• Log P: 2.3075364
• 摩尔折射率: 98.4434 cm^3
• 极化性: 38.678703 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -2.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3