N-(1,4-dioxan-2-ylmethyl)-3-(1H-indol-3-yl)propanamide

• ChemBase编号: 367753
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCC1OCCOC1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1COCCO1
• InChI: InChI=1S/C16H20N2O3/c19-16(18-10-13-11-20-7-8-21-13)6-5-12-9-17-15-4-2-1-3-14(12)15/h1-4,9,13,17H,5-8,10-11H2,(H,18,19)
• InChIKey: LRAOLMXQXMHZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-(1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.647772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3653493
• LogD (pH = 7.4): 1.3653493
• Log P: 1.3653493
• 摩尔折射率: 79.5602 cm^3
• 极化性: 32.12208 Å^3
• 极化表面积: 63.35 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: 2
• Log P: 0.7
• LOG S: -1.9
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5