5-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 660782
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NCC1(c2ccc(cc2)F)COCC1)C
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H22FN3O2/c1-23-17-8-7-16(11-18(17)24(2)19(23)25)22-12-20(9-10-26-13-20)14-3-5-15(21)6-4-14/h3-8,11,22H,9-10,12-13H2,1-2H3
• InChIKey: MAEWIADWMAPKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4722779
• LogD (pH = 7.4): 2.4955142
• Log P: 2.4958186
• 摩尔折射率: 99.6684 cm^3
• 极化性: 36.936966 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.91
• 极化表面积: 48.19 Å^2
• 可自由旋转的化学键: 4