N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 226419
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c1-27-19-8-4-7-18-16(19)9-11-24(18)12-10-22-21(26)17-13-23-20(25)15-6-3-2-5-14(15)17/h2-9,11,13H,10,12H2,1H3,(H,22,26)(H,23,25)
• InChIKey: GTZCONSOLIXFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxy-1H-indol-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyindol-1-yl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide

登记号

• PubChem SID: 164282329
• PubChem CID: 71692360

理论计算性质

• Acid pKa: 11.589032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1985257
• LogD (pH = 7.4): 2.1985128
• Log P: 2.198538
• 摩尔折射率: 102.6893 cm^3
• 极化性: 39.98753 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds