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

• ChemBase编号: 747397
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C1(C(=O)N(Cc2c3ncccc3ccc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C22H22N2O3/c1-24(13-17-8-3-6-15-9-5-11-23-20(15)17)22(25)18-12-16-7-4-10-19(26-2)21(16)27-14-18/h3-11,18H,12-14H2,1-2H3
• InChIKey: NVGCTIKTUHDVFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0265672
• LogD (pH = 7.4): 3.0433314
• Log P: 3.0435498
• 摩尔折射率: 103.1304 cm^3
• 极化性: 41.268402 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: 2.7
• LOG S: -4.15
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4