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

• ChemBase编号: 632025
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N(Cc2cc3c(OCO3)cc2)C)N(Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N2O3/c1-3-23-13-17-7-5-4-6-16(17)11-18(23)21(24)22(2)12-15-8-9-19-20(10-15)26-14-25-19/h4-10,18H,3,11-14H2,1-2H3
• InChIKey: RTQISVGPRXEAJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0670305
• LogD (pH = 7.4): 2.6739023
• Log P: 2.9893947
• 摩尔折射率: 100.4839 cm^3
• 极化性: 39.1147 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4