N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 611454
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C15H21NO3S/c1-18-13-4-3-12-7-11(10-19-14(12)8-13)9-16-15(17)5-6-20-2/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,16,17)
• InChIKey: HLHJVEAKLGKOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(methylsulfanyl)propanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(methylthio)propanamide

理论计算性质

JChem

• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.497352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8823195
• LogD (pH = 7.4): 1.8823195
• Log P: 1.8823195
• 摩尔折射率: 81.379 cm^3
• 极化性: 31.796448 Å^3

Provided by Chembridge

• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.02