N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 617400
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1OCCOC1
• Canonical SMILES: O=C(C1COCCO1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C16H20N2O3/c1-12-10-13-4-2-3-5-14(13)18(12)7-6-17-16(19)15-11-20-8-9-21-15/h2-5,10,15H,6-9,11H2,1H3,(H,17,19)
• InChIKey: APDNDLAZOMFNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-1,4-dioxane-2-carboxamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.259733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3364422
• LogD (pH = 7.4): 1.3364422
• Log P: 1.3364422
• 摩尔折射率: 79.8577 cm^3
• 极化性: 32.04321 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.68
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4