6,7-diethoxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 334583
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(oc2c(c1C)ccc(c2OCC)OCC)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCOc1c(OCC)ccc2c1oc(c2C)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C19H26N2O5/c1-4-24-15-7-6-12-11(3)16(26-17(12)18(15)25-5-2)19(23)21-13-8-9-20-10-14(13)22/h6-7,13-14,20,22H,4-5,8-10H2,1-3H3,(H,21,23)/t13-,14-/m1/s1
• InChIKey: NYXNEUKQLXIRRU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-diethoxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 6,7-diethoxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methyl-1-benzofuran-2-carboxamide
• 别名: 6,7-diethoxy-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.198242
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.165406
• LogD (pH = 7.4): -0.99594474
• Log P: 0.99184495
• 摩尔折射率: 97.47 cm^3
• 极化性: 38.669895 Å^3
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.47
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6