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

• ChemBase编号: 653576
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)NCCCN2c3c(CC2)cccc3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-9-4-7-17-14-18(15-27-21(17)20)22(25)23-11-5-12-24-13-10-16-6-2-3-8-19(16)24/h2-4,6-9,18H,5,10-15H2,1H3,(H,23,25)
• InChIKey: MYJUCXBKNJHKJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8896644
• LogD (pH = 7.4): 2.9465826
• Log P: 2.9473588
• 摩尔折射率: 106.3924 cm^3
• 极化性: 40.501698 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: 3.04
• LOG S: -4.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6