3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(3-methylbutyl)propanamide

• ChemBase编号: 349998
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCCC(C)C)cccc2)c1c(F)cccc1
• Canonical SMILES: CC(CCNC(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O2/c1-17(2)11-13-25-23(27)12-14-26-15-18-7-3-6-10-21(18)28-22(16-26)19-8-4-5-9-20(19)24/h3-10,17,22H,11-16H2,1-2H3,(H,25,27)
• InChIKey: GUWNANRFIIJWMU-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]-N-(3-methylbutyl)propanamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(3-methylbutyl)propanamide
• 别名: 3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(3-methylbutyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.147106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8347648
• LogD (pH = 7.4): 3.592827
• Log P: 4.255036
• 摩尔折射率: 109.5192 cm^3
• 极化性: 42.501076 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.99
• LOG S: -4.95
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6