2-[(8-methoxy-2H-chromen-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 480620
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C21H22N2O3/c1-25-19-8-4-7-16-9-14(13-26-20(16)19)11-23-12-17-6-3-2-5-15(17)10-18(23)21(22)24/h2-9,18H,10-13H2,1H3,(H2,22,24)
• InChIKey: QBWDGWXVQMAFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methoxy-2H-chromen-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(8-methoxy-2H-chromen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(8-methoxy-2H-chromen-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.623276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3747746
• LogD (pH = 7.4): 2.2950573
• Log P: 2.3377416
• 摩尔折射率: 101.2154 cm^3
• 极化性: 38.95505 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4