N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)isoquinoline-5-carboxamide

• ChemBase编号: 375303
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: C(=O)(c1c2c(cncc2)ccc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cccc2c1ccnc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H18N2O2/c23-20(18-6-3-5-16-12-21-9-8-17(16)18)22-11-14-10-15-4-1-2-7-19(15)24-13-14/h1-9,12,14H,10-11,13H2,(H,22,23)
• InChIKey: PACLQEDBARXSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)isoquinoline-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)isoquinoline-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)isoquinoline-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.369227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5924256
• LogD (pH = 7.4): 2.607628
• Log P: 2.6078262
• 摩尔折射率: 92.7984 cm^3
• 极化性: 36.70327 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.03
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3