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

• ChemBase编号: 620894
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C21H24N2O2/c1-25-20-11-16-8-4-7-14(16)9-18(20)13-23-12-17-6-3-2-5-15(17)10-19(23)21(22)24/h2-3,5-6,9,11,19H,4,7-8,10,12-13H2,1H3,(H2,22,24)
• InChIKey: VVRIGOCWYZVYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.023851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4675312
• LogD (pH = 7.4): 3.3712409
• Log P: 3.4120154
• 摩尔折射率: 99.5194 cm^3
• 极化性: 38.291203 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.21
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4