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

• ChemBase编号: 774628
• 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)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-23(18-7-4-3-5-8-18)12-6-11-22-21(24)17-13-16-9-10-19(25-2)14-20(16)26-15-17/h3-5,7-10,14,17H,6,11-13,15H2,1-2H3,(H,22,24)
• InChIKey: SVHOFKXBAVMUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{3-[methyl(phenyl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-{3-[methyl(phenyl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-{3-[methyl(phenyl)amino]propyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.610623
• 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: 39.466633 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: 3.17
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7