N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 502213
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c1(C(=O)N(CC2Oc3c(C2)cccc3)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H17NO4/c1-11-7-13(19)9-16(21-11)17(20)18(2)10-14-8-12-5-3-4-6-15(12)22-14/h3-7,9,14H,8,10H2,1-2H3
• InChIKey: OIQWWVJABMFBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,6-dimethyl-4-oxopyran-2-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8049932
• LogD (pH = 7.4): 1.8049935
• Log P: 1.8049935
• 摩尔折射率: 84.2075 cm^3
• 极化性: 31.30534 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 0.9
• LOG S: -2.15
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3