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

• ChemBase编号: 405284
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)NCCN2c3c(CC2)cccc3)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O3/c1-25-18-7-6-16-12-17(14-26-20(16)13-18)21(24)22-9-11-23-10-8-15-4-2-3-5-19(15)23/h2-7,13,17H,8-12,14H2,1H3,(H,22,24)
• InChIKey: GSXGPBJOINDBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.880063
• LogD (pH = 7.4): 2.887306
• Log P: 2.8873992
• 摩尔折射率: 101.527 cm^3
• 极化性: 38.658672 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: 2.68
• LOG S: -4.06
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5