8-methoxy-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 534442
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)NCCN2c3c(CCC2)cccc3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-10-4-7-17-14-18(15-27-21(17)20)22(25)23-11-13-24-12-5-8-16-6-2-3-9-19(16)24/h2-4,6-7,9-10,18H,5,8,11-15H2,1H3,(H,23,25)
• InChIKey: NZUUMGMQSCCKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.540173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2850833
• LogD (pH = 7.4): 3.3313448
• Log P: 3.3319678
• 摩尔折射率: 106.128 cm^3
• 极化性: 40.50241 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.64
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5