(3R)-N-[(4-methoxyphenyl)methyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 749075
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)([C@@H]1NCc2c(C1)cccc2)N(Cc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O2/c1-3-12-23(15-16-8-10-19(25-2)11-9-16)21(24)20-13-17-6-4-5-7-18(17)14-22-20/h4-11,20,22H,3,12-15H2,1-2H3/t20-/m1/s1
• InChIKey: CRKMMNXXHLPOHW-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[(4-methoxyphenyl)methyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-[(4-methoxyphenyl)methyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-(4-methoxybenzyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0037359
• LogD (pH = 7.4): 2.728652
• Log P: 3.3479645
• 摩尔折射率: 100.4095 cm^3
• 极化性: 39.184826 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6