N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 574295
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C1(C(=O)NCCSCc2oc(cc2)CN(C)C)Cc2c(OC1)cccc2
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N2O3S/c1-22(2)12-17-7-8-18(25-17)14-26-10-9-21-20(23)16-11-15-5-3-4-6-19(15)24-13-16/h3-8,16H,9-14H2,1-2H3,(H,21,23)
• InChIKey: CCLDQJCEIJUDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.988784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25848916
• LogD (pH = 7.4): 1.5118012
• Log P: 2.2742186
• 摩尔折射率: 105.9894 cm^3
• 极化性: 40.94112 Å^3
• 极化表面积: 54.71 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: 2.01
• LOG S: -3.65
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8