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

• ChemBase编号: 823013
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c12c(cc(c3c(NC(=O)C(C)C)cccn3)cc2Cl)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1ncccc1NC(=O)C(C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-10(2)18(23)22-15-4-3-5-21-16(15)11-6-12-7-13(9-20)24-17(12)14(19)8-11/h3-6,8,10,13H,7,9,20H2,1-2H3,(H,22,23)
• InChIKey: SAKQPUDIPGIYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.321592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.039712794
• LogD (pH = 7.4): 1.1386274
• Log P: 3.0189269
• 摩尔折射率: 94.9273 cm^3
• 极化性: 37.743782 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: 1.5
• LOG S: -3.0
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4