N-(2-hydroxyethyl)-8-methoxy-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 431652
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: C1(C(=O)N(Cc2c(ccs2)C)CCO)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: OCCN(C(=O)C1COc2c(C1)cccc2OC)Cc1sccc1C
• InChI: InChI=1S/C19H23NO4S/c1-13-6-9-25-17(13)11-20(7-8-21)19(22)15-10-14-4-3-5-16(23-2)18(14)24-12-15/h3-6,9,15,21H,7-8,10-12H2,1-2H3
• InChIKey: GMPFWGSKAKKDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-8-methoxy-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-8-methoxy-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2-hydroxyethyl)-8-methoxy-N-[(3-methyl-2-thienyl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6220958
• LogD (pH = 7.4): 2.6220958
• Log P: 2.6220958
• 摩尔折射率: 97.4325 cm^3
• 极化性: 37.54053 Å^3
• 极化表面积: 59.0 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: 3.16
• LOG S: -4.53
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6