N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 846276
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCC1CN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCC1CCN(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O2/c22-16-5-7-17(8-6-16)25-11-9-15(14-25)13-23-20(27)10-12-26-19-4-2-1-3-18(19)24-21(26)28/h1-8,15H,9-14H2,(H,23,27)(H,24,28)
• InChIKey: KRMKPSJRYHNKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.909658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.395359
• LogD (pH = 7.4): 2.4397576
• Log P: 2.4403553
• 摩尔折射率: 106.8978 cm^3
• 极化性: 39.388985 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.61
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 6