5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]naphthalene-1-carboxamide

• ChemBase编号: 606902
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1c2c(c(C(=O)N)ccc2)ccc1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cccc2c1cccc2C(=O)N
• InChI: InChI=1S/C20H17FN2O2/c21-12-7-11-8-13(10-22)25-19(11)18(9-12)16-5-1-4-15-14(16)3-2-6-17(15)20(23)24/h1-7,9,13H,8,10,22H2,(H2,23,24)
• InChIKey: UQDDLOSWYWGBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]naphthalene-1-carboxamide
• IUPAC传统名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]naphthalene-1-carboxamide
• 别名: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 14.93971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21720025
• LogD (pH = 7.4): 0.86813205
• Log P: 2.7482908
• 摩尔折射率: 94.332 cm^3
• 极化性: 38.20291 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.74
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 3