N-(isoquinolin-5-ylmethyl)-N-methyl-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 534428
• 分子式: C21H20N2O
• 平均质量: 316.3963
• 单一同位素质量: 316.15756327
• SMILES: C(=O)(C1c2c(CC1)cccc2)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(C1CCc2c1cccc2)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H20N2O/c1-23(14-17-7-4-6-16-13-22-12-11-18(16)17)21(24)20-10-9-15-5-2-3-8-19(15)20/h2-8,11-13,20H,9-10,14H2,1H3
• InChIKey: IEOLEJMXSKDXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-1-indanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2307804
• LogD (pH = 7.4): 3.3387437
• Log P: 3.3403628
• 摩尔折射率: 95.7006 cm^3
• 极化性: 38.127995 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.01
• LOG S: -4.08
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3