1-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 450638
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C1(=O)NC(C(=O)NCc2cc3c(cc2)CCCC3)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H22N2O2/c24-20-18-8-4-3-7-17(18)12-19(23-20)21(25)22-13-14-9-10-15-5-1-2-6-16(15)11-14/h3-4,7-11,19H,1-2,5-6,12-13H2,(H,22,25)(H,23,24)
• InChIKey: VGAHVNOXHDEKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 1-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: 1-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.645237
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.370851
• LogD (pH = 7.4): 3.370851
• Log P: 3.370851
• 摩尔折射率: 97.9863 cm^3
• 极化性: 37.074852 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.0
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3