2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyridine-4-carboxamide

• ChemBase编号: 782741
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c12c(c3cc(C(=O)NC4CC4)ccn3)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H18ClN3O2/c19-12-5-11-6-14(9-20)24-17(11)15(8-12)16-7-10(3-4-21-16)18(23)22-13-1-2-13/h3-5,7-8,13-14H,1-2,6,9,20H2,(H,22,23)
• InChIKey: ZAMMAHNIKKZBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyridine-4-carboxamide
• IUPAC传统名: 2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyridine-4-carboxamide
• 别名: 2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.487107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88803685
• LogD (pH = 7.4): 0.19741337
• Log P: 2.0775752
• 摩尔折射率: 92.0492 cm^3
• 极化性: 36.788578 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: 1.14
• LOG S: -2.68
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4