7-chloro-N-ethyl-3,5-dimethyl-N-(oxan-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 667594
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1oc2c(c1C)cc(cc2Cl)C)CC1CCOCC1
• InChI: InChI=1S/C19H24ClNO3/c1-4-21(11-14-5-7-23-8-6-14)19(22)17-13(3)15-9-12(2)10-16(20)18(15)24-17/h9-10,14H,4-8,11H2,1-3H3
• InChIKey: MOVPTLMUILLFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-ethyl-3,5-dimethyl-N-(oxan-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-ethyl-3,5-dimethyl-N-(oxan-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-ethyl-3,5-dimethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.759845
• LogD (pH = 7.4): 3.759845
• Log P: 3.759845
• 摩尔折射率: 96.5777 cm^3
• 极化性: 37.66572 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.31
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4