N-(1H-indol-6-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 389646
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: C1(C(=O)NCc2cc3[nH]ccc3cc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H18N2O2/c22-19(16-10-15-3-1-2-4-18(15)23-12-16)21-11-13-5-6-14-7-8-20-17(14)9-13/h1-9,16,20H,10-12H2,(H,21,22)
• InChIKey: VGVGZCKBQYIBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(1H-indol-6-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1H-indol-6-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.437705
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9186523
• LogD (pH = 7.4): 2.9186523
• Log P: 2.9186523
• 摩尔折射率: 88.9357 cm^3
• 极化性: 35.508774 Å^3
• 极化表面积: 54.12 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: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.7
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3