1-(4-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 769561
• 分子式: C15H18ClNO2
• 平均质量: 279.76192
• 单一同位素质量: 279.1026065
• SMILES: C1(CC1)(C(=O)NCC1(COC1)C)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)Cl)NCC1(C)COC1
• InChI: InChI=1S/C15H18ClNO2/c1-14(9-19-10-14)8-17-13(18)15(6-7-15)11-2-4-12(16)5-3-11/h2-5H,6-10H2,1H3,(H,17,18)
• InChIKey: YDMAJWXTBGDWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(3-methyloxetan-3-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.74726
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.489512
• LogD (pH = 7.4): 2.4895122
• Log P: 2.4895122
• 摩尔折射率: 74.3442 cm^3
• 极化性: 29.216639 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.63
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4