4-{[(cyclohex-1-en-1-ylmethyl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 585982
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)NCC1=CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCC1=CCCCC1
• InChI: InChI=1S/C20H27N3O3/c24-19(21-14-18-7-4-12-26-18)16-8-10-17(11-9-16)23-20(25)22-13-15-5-2-1-3-6-15/h5,8-11,18H,1-4,6-7,12-14H2,(H,21,24)(H2,22,23,25)
• InChIKey: COURHJQNGYIAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(cyclohex-1-en-1-ylmethyl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[(cyclohex-1-en-1-ylmethyl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-({[(cyclohex-1-en-1-ylmethyl)amino]carbonyl}amino)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.954624
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3806493
• LogD (pH = 7.4): 2.3806484
• Log P: 2.3806496
• 摩尔折射率: 103.2422 cm^3
• 极化性: 38.432827 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6