N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 748692
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCC(c1ncccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccn1)CNC(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C20H23N3O2/c1-13-8-9-15-14(2)19(25-18(15)11-13)20(24)22-12-17(23(3)4)16-7-5-6-10-21-16/h5-11,17H,12H2,1-4H3,(H,22,24)
• InChIKey: URWRHFYBECZMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.063757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7031916
• LogD (pH = 7.4): 2.885031
• Log P: 2.9724028
• 摩尔折射率: 98.532 cm^3
• 极化性: 38.670578 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5