N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 500569
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: C(=O)(C1Oc2c(CC1)cccc2)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCc2c(O1)cccc2)Cc1cccs1
• InChI: InChI=1S/C17H19NO3S/c19-10-9-18(12-14-5-3-11-22-14)17(20)16-8-7-13-4-1-2-6-15(13)21-16/h1-6,11,16,19H,7-10,12H2
• InChIKey: WTGIWAKLWOHZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(2-thienylmethyl)chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.529671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5776334
• LogD (pH = 7.4): 2.5776334
• Log P: 2.5776334
• 摩尔折射率: 85.6721 cm^3
• 极化性: 33.24958 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5