N-{4-[(cyclopropylcarbamoyl)methyl]phenyl}-2-(4-fluorophenyl)azetidine-1-carboxamide

• ChemBase编号: 423772
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(N1CCC1c1ccc(cc1)F)Nc1ccc(cc1)CC(=O)NC1CC1
• InChI: InChI=1S/C21H22FN3O2/c22-16-5-3-15(4-6-16)19-11-12-25(19)21(27)24-18-7-1-14(2-8-18)13-20(26)23-17-9-10-17/h1-8,17,19H,9-13H2,(H,23,26)(H,24,27)
• InChIKey: ZTHVXUJEJGRGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(cyclopropylcarbamoyl)methyl]phenyl}-2-(4-fluorophenyl)azetidine-1-carboxamide
• IUPAC传统名: N-{4-[(cyclopropylcarbamoyl)methyl]phenyl}-2-(4-fluorophenyl)azetidine-1-carboxamide
• 别名: N-{4-[2-(cyclopropylamino)-2-oxoethyl]phenyl}-2-(4-fluorophenyl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.346254
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.660186
• LogD (pH = 7.4): 2.6601856
• Log P: 2.660186
• 摩尔折射率: 102.0244 cm^3
• 极化性: 38.242443 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5