N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 393185
• 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)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C22H26N2O3/c1-26-20-10-6-7-17-13-16(15-27-21(17)20)14-23-22(25)18-8-2-3-9-19(18)24-11-4-5-12-24/h2-3,6-10,16H,4-5,11-15H2,1H3,(H,23,25)
• InChIKey: IQDJRYZHIOQIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[(8-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: 40.361908 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: 3.03
• LOG S: -4.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5