N-(cyclopropylmethyl)-6-methoxy-N-(2-methoxyethyl)-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 628696
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1oc2c(c1C)ccc(c2)OC)CC1CC1
• InChI: InChI=1S/C18H23NO4/c1-12-15-7-6-14(22-3)10-16(15)23-17(12)18(20)19(8-9-21-2)11-13-4-5-13/h6-7,10,13H,4-5,8-9,11H2,1-3H3
• InChIKey: ADYGSCPEFLXQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-6-methoxy-N-(2-methoxyethyl)-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-6-methoxy-N-(2-methoxyethyl)-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-(cyclopropylmethyl)-6-methoxy-N-(2-methoxyethyl)-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4397147
• LogD (pH = 7.4): 2.4397147
• Log P: 2.4397147
• 摩尔折射率: 88.1383 cm^3
• 极化性: 34.679432 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.99
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7