N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 831952
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCO)c1cc2c(OCCC2)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)CCCO2)Cc1sccc1C
• InChI: InChI=1S/C18H21NO3S/c1-13-6-10-23-17(13)12-19(7-8-20)18(21)15-4-5-16-14(11-15)3-2-9-22-16/h4-6,10-11,20H,2-3,7-9,12H2,1H3
• InChIKey: OJCOLYIVTKHESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]chromane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.058698
• LogD (pH = 7.4): 3.058698
• Log P: 3.058698
• 摩尔折射率: 92.1396 cm^3
• 极化性: 34.7157 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: 3.19
• LOG S: -4.34
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5