N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 816548
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C29H30FN3O3/c30-25-12-6-5-11-24(25)27-19-32(17-22-10-4-7-13-26(22)36-27)15-14-31-28(34)20-33-18-23(16-29(33)35)21-8-2-1-3-9-21/h1-13,23,27H,14-20H2,(H,31,34)
• InChIKey: HNFCHLYAPHJZKG-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}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.815359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9371222
• LogD (pH = 7.4): 3.2519705
• Log P: 3.378424
• 摩尔折射率: 136.1498 cm^3
• 极化性: 52.578094 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 4.89
• LOG S: -5.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7