6-methoxy-N-{3-[methyl(phenyl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 792171
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)NCCCN(c2ccccc2)C)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-23(18-7-4-3-5-8-18)12-6-11-22-21(24)17-13-16-14-19(25-2)9-10-20(16)26-15-17/h3-5,7-10,14,17H,6,11-13,15H2,1-2H3,(H,22,24)
• InChIKey: MXRDIPMDMIDQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{3-[methyl(phenyl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-{3-[methyl(phenyl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-{3-[methyl(phenyl)amino]propyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.6039505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6393118
• LogD (pH = 7.4): 2.9028215
• Log P: 2.9074705
• 摩尔折射率: 103.0828 cm^3
• 极化性: 39.465714 Å^3
• 极化表面积: 50.8 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: 3.34
• LOG S: -4.64
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7