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

• ChemBase编号: 704456
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)NCCN2Cc3c(CC2)cccc3)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-7-6-17-12-19(15-27-21(17)13-20)22(25)23-9-11-24-10-8-16-4-2-3-5-18(16)14-24/h2-7,13,19H,8-12,14-15H2,1H3,(H,23,25)
• InChIKey: GOUMGNKTYNRDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.472958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59246826
• LogD (pH = 7.4): 2.2811522
• Log P: 2.720752
• 摩尔折射率: 105.6411 cm^3
• 极化性: 40.884537 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.18
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5