2-[(cyclopropylmethyl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 716388
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: O1c2c(CC(C1)CNC(=O)CSCC1CC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CSCC1CC1
• InChI: InChI=1S/C17H23NO3S/c1-20-15-4-2-3-14-7-13(9-21-17(14)15)8-18-16(19)11-22-10-12-5-6-12/h2-4,12-13H,5-11H2,1H3,(H,18,19)
• InChIKey: WRABOZPOVFVTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-[(cyclopropylmethyl)thio]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.353277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.11455
• LogD (pH = 7.4): 2.11455
• Log P: 2.11455
• 摩尔折射率: 88.7692 cm^3
• 极化性: 34.75546 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.82
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7