3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 330958
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CC(CCC1)C)cccc2)c1c(F)cccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H29FN2O2/c1-18-7-6-13-27(15-18)24(28)12-14-26-16-19-8-2-5-11-22(19)29-23(17-26)20-9-3-4-10-21(20)25/h2-5,8-11,18,23H,6-7,12-17H2,1H3
• InChIKey: WOCICRNEBKPSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 2-(2-fluorophenyl)-4-[3-(3-methyl-1-piperidinyl)-3-oxopropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6185614
• LogD (pH = 7.4): 3.3824153
• Log P: 4.083133
• 摩尔折射率: 112.6073 cm^3
• 极化性: 43.61431 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4