N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 666947
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(CC1OCCOC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(CC1OCCOC1)C)c([nH]2)C
• InChI: InChI=1S/C19H26N2O3/c1-12-7-13(2)19-17(8-12)16(14(3)20-19)9-18(22)21(4)10-15-11-23-5-6-24-15/h7-8,15,20H,5-6,9-11H2,1-4H3
• InChIKey: IIAPLHDXUHHJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3708608
• LogD (pH = 7.4): 2.3708608
• Log P: 2.3708608
• 摩尔折射率: 95.088 cm^3
• 极化性: 37.413033 Å^3
• 极化表面积: 54.56 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: 1.98
• LOG S: -3.3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4