N-(isoquinolin-5-ylmethyl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 826443
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C1(C(=O)N(Cc2c3c(cncc3)ccc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H22N2O3/c1-24(13-17-7-3-6-16-12-23-10-9-19(16)17)22(25)18-11-15-5-4-8-20(26-2)21(15)27-14-18/h3-10,12,18H,11,13-14H2,1-2H3
• InChIKey: LLHUHKNXYJOKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-8-methoxy-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5481167
• LogD (pH = 7.4): 2.6560802
• Log P: 2.6576993
• 摩尔折射率: 103.5024 cm^3
• 极化性: 41.262478 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4