N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 452967
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: C1(C(=O)NCCCSCc2occc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C19H23NO4S/c1-22-17-7-2-5-14-11-15(12-24-18(14)17)19(21)20-8-4-10-25-13-16-6-3-9-23-16/h2-3,5-7,9,15H,4,8,10-13H2,1H3,(H,20,21)
• InChIKey: AUGOUEDYXXKYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.044566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4710164
• LogD (pH = 7.4): 2.4710166
• Log P: 2.4710166
• 摩尔折射率: 98.7438 cm^3
• 极化性: 38.26495 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 8