2-(4-chloro-2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 483655
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: c1(c(OCC(=O)N)ccc(c1)Cl)CN(CC1OCCOC1)C
• Canonical SMILES: CN(CC1COCCO1)Cc1cc(Cl)ccc1OCC(=O)N
• InChI: InChI=1S/C15H21ClN2O4/c1-18(8-13-9-20-4-5-21-13)7-11-6-12(16)2-3-14(11)22-10-15(17)19/h2-3,6,13H,4-5,7-10H2,1H3,(H2,17,19)
• InChIKey: ZOLJCMJKWVJAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(4-chloro-2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.679819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0891675
• LogD (pH = 7.4): 0.51451427
• Log P: 0.8263478
• 摩尔折射率: 83.5637 cm^3
• 极化性: 32.888596 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.43
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 7