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

• ChemBase编号: 456624
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(C(=O)N)cccn1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H17N3O2/c1-9-5-10-7-11(8-17)21-15(10)13(6-9)14-12(16(18)20)3-2-4-19-14/h2-6,11H,7-8,17H2,1H3,(H2,18,20)
• InChIKey: XSOIRTZRTPLJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6683462
• LogD (pH = 7.4): -0.5824418
• Log P: 1.2977113
• 摩尔折射率: 80.1777 cm^3
• 极化性: 31.906023 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.75
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3