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

• ChemBase编号: 832388
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)NCc2cc(N3CCCC3)ccc2)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C22H26N2O3/c1-26-20-7-8-21-17(13-20)12-18(15-27-21)22(25)23-14-16-5-4-6-19(11-16)24-9-2-3-10-24/h4-8,11,13,18H,2-3,9-10,12,14-15H2,1H3,(H,23,25)
• InChIKey: FMGUFHLPRVAZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3548565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.082643
• LogD (pH = 7.4): 3.1747499
• Log P: 3.1760604
• 摩尔折射率: 106.282 cm^3
• 极化性: 40.57346 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: 2.89
• LOG S: -4.34
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5