N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 734117
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC1CN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC1CCN(C1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O3/c1-14-19-8-7-18(27-2)11-20(19)28-21(14)22(26)24-12-15-9-10-25(13-15)17-5-3-16(23)4-6-17/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,24,26)
• InChIKey: XLLPTTKUJMZTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-3-pyrrolidinyl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.111623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5556593
• LogD (pH = 7.4): 3.6000574
• Log P: 3.600654
• 摩尔折射率: 106.5403 cm^3
• 极化性: 40.69438 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.42
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5