N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 544864
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N1(C(C(=O)NCc2cc3c([nH]cc3)cc2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H21N3O/c1-23-13-17-5-3-2-4-15(17)11-19(23)20(24)22-12-14-6-7-18-16(10-14)8-9-21-18/h2-10,19,21H,11-13H2,1H3,(H,22,24)
• InChIKey: TWMOYMRBHHKOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-(1H-indol-5-ylmethyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.480865
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3794882
• LogD (pH = 7.4): 2.740213
• Log P: 2.8844392
• 摩尔折射率: 96.1582 cm^3
• 极化性: 38.232716 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.57
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3