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

• ChemBase编号: 524036
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: S(=O)(=O)(NCC1Cc2c(OC1)cc(cc2)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H21NO4S/c1-22-17-8-7-16-9-15(12-23-18(16)10-17)11-19-24(20,21)13-14-5-3-2-4-6-14/h2-8,10,15,19H,9,11-13H2,1H3
• InChIKey: LFFTWPUJWCRXTP-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]-1-phenylmethanesulfonamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-phenylmethanesulfonamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.458406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.195873
• LogD (pH = 7.4): 2.1955411
• Log P: 2.1958773
• 摩尔折射率: 92.6352 cm^3
• 极化性: 36.906006 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.27
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5