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

• ChemBase编号: 487362
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(C(=O)NCCCN2c3c(CCC2)cccc3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H28N2O3/c1-27-21-11-4-8-18-15-19(16-28-22(18)21)23(26)24-12-6-14-25-13-5-9-17-7-2-3-10-20(17)25/h2-4,7-8,10-11,19H,5-6,9,12-16H2,1H3,(H,24,26)
• InChIKey: MSGOAFPCINVARF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.629711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1006186
• LogD (pH = 7.4): 3.3867292
• Log P: 3.3919275
• 摩尔折射率: 110.9934 cm^3
• 极化性: 42.344345 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6