N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 785123
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(=O)NC(C(=O)NCCCN2c3c(CC2)cccc3)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c25-20-17-8-3-1-7-16(17)14-18(23-20)21(26)22-11-5-12-24-13-10-15-6-2-4-9-19(15)24/h1-4,6-9,18H,5,10-14H2,(H,22,26)(H,23,25)
• InChIKey: ZNSRLOWAPAWXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.697327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1460423
• LogD (pH = 7.4): 2.2029605
• Log P: 2.2037368
• 摩尔折射率: 102.5841 cm^3
• 极化性: 38.2959 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.06
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5