N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 833281
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H19FN2O3/c1-9-13-4-3-12(21-2)6-14(13)22-15(9)16(20)19-8-11-5-10(17)7-18-11/h3-4,6,10-11,18H,5,7-8H2,1-2H3,(H,19,20)/t10-,11-/m0/s1
• InChIKey: HJWHNNRYCDUSOG-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6762953
• LogD (pH = 7.4): -0.15651168
• Log P: 1.3269922
• 摩尔折射率: 79.8175 cm^3
• 极化性: 31.536978 Å^3
• 极化表面积: 63.5 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: 2
• Log P: 1.9
• LOG S: -3.06
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 4