N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 770937
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(Cc2c(CC1)cccc2)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CN1CCc2c(C1)cccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2/c24-21(14-23-10-9-17-5-1-2-7-19(17)13-23)22-12-16-11-18-6-3-4-8-20(18)25-15-16/h1-8,16H,9-15H2,(H,22,24)
• InChIKey: KMUZIFBBNDTINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(3,4-dihydroisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.526572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1120915
• LogD (pH = 7.4): 2.487289
• Log P: 2.6377075
• 摩尔折射率: 99.1858 cm^3
• 极化性: 38.375378 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: 3.95
• LOG S: -5.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4