6-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 849467
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: C(=O)(c1nc(N)ccc1)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Nc1cccc(n1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C16H17N3O2/c1-19(16(20)13-6-4-8-15(17)18-13)10-12-9-11-5-2-3-7-14(11)21-12/h2-8,12H,9-10H2,1H3,(H2,17,18)
• InChIKey: AJOOUGZTVACXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide
• 别名: 6-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9477806
• LogD (pH = 7.4): 1.9486419
• Log P: 1.9486529
• 摩尔折射率: 80.9468 cm^3
• 极化性: 30.31668 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 1.49
• LOG S: -2.54
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3