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

• ChemBase编号: 503221
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C22H26N2O3/c1-26-18-9-8-17-12-16(15-27-21(17)13-18)14-23-22(25)19-6-2-3-7-20(19)24-10-4-5-11-24/h2-3,6-9,13,16H,4-5,10-12,14-15H2,1H3,(H,23,25)
• InChIKey: DRCYEFHXGVUXPI-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]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.315011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1916833
• LogD (pH = 7.4): 3.1921856
• Log P: 3.192192
• 摩尔折射率: 106.9379 cm^3
• 极化性: 40.36037 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.44
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5