N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 457760
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)C1Cc2c(OC1)cccc2)(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C23H28N2O2/c1-23(2,25-12-11-17-7-3-4-9-19(17)14-25)16-24-22(26)20-13-18-8-5-6-10-21(18)27-15-20/h3-10,20H,11-16H2,1-2H3,(H,24,26)
• InChIKey: RBVMTLOALOIARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.703697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94832164
• LogD (pH = 7.4): 2.7224169
• Log P: 3.5755749
• 摩尔折射率: 108.2349 cm^3
• 极化性: 42.064205 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4