N-[1-(1H-indol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 609893
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: C(=O)(NC(c1cc2c([nH]cc2)cc1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C19H18N2O3/c1-12(13-2-4-16-14(10-13)6-7-20-16)21-19(22)15-3-5-17-18(11-15)24-9-8-23-17/h2-7,10-12,20H,8-9H2,1H3,(H,21,22)
• InChIKey: MCQOUFUZJZFDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[1-(1H-indol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.749584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8005047
• LogD (pH = 7.4): 2.800505
• Log P: 2.800505
• 摩尔折射率: 91.1084 cm^3
• 极化性: 35.942554 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.98
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 3