1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 695410
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)CN2Cc3c(OC(C2)C)cc(cc3)OC)CC(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-16-12-25(13-18-7-8-19(28-2)11-22(18)29-16)15-23(27)26-10-9-17(14-26)20-5-3-4-6-21(20)24/h3-8,11,16-17H,9-10,12-15H2,1-2H3
• InChIKey: PNJLIPLKWLOZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9657295
• LogD (pH = 7.4): 2.9580112
• Log P: 3.010019
• 摩尔折射率: 110.0011 cm^3
• 极化性: 42.463173 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3