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

• ChemBase编号: 651752
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(C(=O)NCCN2Cc3c(CC2)cccc3)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2/c24-21(19-13-17-6-3-4-8-20(17)25-15-19)22-10-12-23-11-9-16-5-1-2-7-18(16)14-23/h1-8,19H,9-15H2,(H,22,24)
• InChIKey: NJPBQYCGQMRAJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.646731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7501395
• LogD (pH = 7.4): 2.4388235
• Log P: 2.8784232
• 摩尔折射率: 99.1779 cm^3
• 极化性: 38.375298 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: 2.91
• LOG S: -4.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4