[(5-chloro-3-methyl-1H-indol-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 562236
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)Cl)CC1COCCO1
• InChI: InChI=1S/C16H21ClN2O2/c1-11-14-7-12(17)3-4-15(14)18-16(11)9-19(2)8-13-10-20-5-6-21-13/h3-4,7,13,18H,5-6,8-10H2,1-2H3
• InChIKey: UKLJXLJXVDLKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-methyl-1H-indol-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: [(5-chloro-3-methyl-1H-indol-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-(5-chloro-3-methyl-1H-indol-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 16.65231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2030888
• LogD (pH = 7.4): 1.9772171
• Log P: 2.8451629
• 摩尔折射率: 85.1989 cm^3
• 极化性: 34.225445 Å^3
• 极化表面积: 37.49 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: 2.91
• LOG S: -2.93
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 4