N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 528192
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1cc2c(OCC2)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(c1)CCO2)Cc1ccccn1)CO
• InChI: InChI=1S/C19H22N2O3/c1-2-17(13-22)21(12-16-5-3-4-9-20-16)19(23)15-6-7-18-14(11-15)8-10-24-18/h3-7,9,11,17,22H,2,8,10,12-13H2,1H3
• InChIKey: HSFHBXNKBVISJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9730641
• LogD (pH = 7.4): 1.9904963
• Log P: 1.9907235
• 摩尔折射率: 91.8712 cm^3
• 极化性: 35.23286 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.02
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6