2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylacetamide

• ChemBase编号: 316256
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: N1(CC(=O)N(CC2CN(CC2)CCOC)C)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: COCCN1CCC(C1)CN(C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C26H34FN3O3/c1-28(15-20-11-12-29(16-20)13-14-32-2)26(31)19-30-17-21-7-3-6-10-24(21)33-25(18-30)22-8-4-5-9-23(22)27/h3-10,20,25H,11-19H2,1-2H3
• InChIKey: JFLWNGWXNCZFGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylacetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5273955
• LogD (pH = 7.4): 1.058378
• Log P: 2.6682007
• 摩尔折射率: 127.9071 cm^3
• 极化性: 49.521065 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -2.75
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7