3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 469882
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: C1(C(=O)N(CC2OCCOC2)C)ON=C(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C17H21ClN2O4/c1-20(10-15-11-22-5-6-23-15)17(21)16-9-14(19-24-16)8-12-3-2-4-13(18)7-12/h2-4,7,15-16H,5-6,8-11H2,1H3
• InChIKey: WADIIXZMVZTMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-chlorobenzyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.386794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9927982
• LogD (pH = 7.4): 1.995058
• Log P: 1.9950868
• 摩尔折射率: 89.3995 cm^3
• 极化性: 35.075573 Å^3
• 极化表面积: 60.36 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.56
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 5