3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]propanamide

• ChemBase编号: 855364
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(CCc1[nH]c2c(n1)cc(cc2)F)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H27FN4O2/c28-21-10-11-22-23(16-21)31-26(30-22)12-13-27(33)29-14-15-32-17-20-8-4-5-9-24(20)34-25(18-32)19-6-2-1-3-7-19/h1-11,16,25H,12-15,17-18H2,(H,29,33)(H,30,31)
• InChIKey: LNMMTFZSPZTCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]propanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.900596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.673187
• LogD (pH = 7.4): 3.5688665
• Log P: 3.9650285
• 摩尔折射率: 128.6465 cm^3
• 极化性: 50.890316 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -5.97
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7