N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 738654
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1c(OC)cccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1oc2c(c1C)ccc(c2)C)Cc1ccccc1OC
• InChI: InChI=1S/C22H25NO4/c1-15-9-10-18-16(2)21(27-20(18)13-15)22(25)23(11-6-12-24)14-17-7-4-5-8-19(17)26-3/h4-5,7-10,13,24H,6,11-12,14H2,1-3H3
• InChIKey: AWRPLMCVBHMUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-(3-hydroxypropyl)-N-(2-methoxybenzyl)-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3138652
• LogD (pH = 7.4): 3.3138652
• Log P: 3.3138652
• 摩尔折射率: 105.9643 cm^3
• 极化性: 41.167896 Å^3
• 极化表面积: 62.91 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: 1
• Log P: 2.72
• LOG S: -4.2
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7