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

• ChemBase编号: 670750
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(C(=O)NCc2c(cc3c(c2)CCC3)OC)Cc2c(C1)cccc2)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H26N2O2/c1-24-14-18-7-4-3-6-16(18)11-20(24)22(25)23-13-19-10-15-8-5-9-17(15)12-21(19)26-2/h3-4,6-7,10,12,20H,5,8-9,11,13-14H2,1-2H3,(H,23,25)
• InChIKey: LLRYRRJXNBFQDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1731691
• LogD (pH = 7.4): 3.5035257
• Log P: 3.6356916
• 摩尔折射率: 104.4161 cm^3
• 极化性: 40.135376 Å^3
• 极化表面积: 41.57 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: 3.5
• LOG S: -4.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4