N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 544025
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H29FN4O3/c29-24-9-3-2-8-23(24)26-19-32(17-21-7-1-4-10-25(21)36-26)13-12-31-28(35)22-14-27(34)33(18-22)16-20-6-5-11-30-15-20/h1-11,15,22,26H,12-14,16-19H2,(H,31,35)
• InChIKey: SIDHNOQCZWJRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.779417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78867733
• LogD (pH = 7.4): 2.1636019
• Log P: 2.2871165
• 摩尔折射率: 134.0402 cm^3
• 极化性: 51.687195 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.05
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7