N-{5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-yl}cyclopropanecarboxamide

• ChemBase编号: 842381
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c12c(cc(cc1c1cnc(NC(=O)C3CC3)cc1)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(nc1)NC(=O)C1CC1
• InChI: InChI=1S/C18H18FN3O2/c19-13-5-12-6-14(8-20)24-17(12)15(7-13)11-3-4-16(21-9-11)22-18(23)10-1-2-10/h3-5,7,9-10,14H,1-2,6,8,20H2,(H,21,22,23)
• InChIKey: ITSORDVCMLQYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-yl}cyclopropanecarboxamide
• 别名: N-{5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]pyridin-2-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.020168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6666205
• LogD (pH = 7.4): 0.4222945
• Log P: 2.3024652
• 摩尔折射率: 89.2222 cm^3
• 极化性: 34.787952 Å^3
• 极化表面积: 77.24 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: 1.79
• LOG S: -3.12
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4