6-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 571893
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C1(C(=O)NCc2c(cc3c(c2)CCC3)OC)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C22H25NO4/c1-25-19-6-7-20-16(10-19)9-18(13-27-20)22(24)23-12-17-8-14-4-3-5-15(14)11-21(17)26-2/h6-8,10-11,18H,3-5,9,12-13H2,1-2H3,(H,23,24)
• InChIKey: GHCKDVMGAJYBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.142281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5122333
• LogD (pH = 7.4): 3.5122333
• Log P: 3.5122333
• 摩尔折射率: 103.6568 cm^3
• 极化性: 39.955112 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.06
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5