3-{[(cyclohex-1-en-1-ylmethyl)carbamoyl]amino}-4-methoxy-N-methylbenzamide

• ChemBase编号: 791885
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1OC)NCC1=CCCCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCC1=CCCCC1)OC
• InChI: InChI=1S/C17H23N3O3/c1-18-16(21)13-8-9-15(23-2)14(10-13)20-17(22)19-11-12-6-4-3-5-7-12/h6,8-10H,3-5,7,11H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: CMZFDAQUBOVUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclohex-1-en-1-ylmethyl)carbamoyl]amino}-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-{[(cyclohex-1-en-1-ylmethyl)carbamoyl]amino}-4-methoxy-N-methylbenzamide
• 别名: 3-({[(cyclohex-1-en-1-ylmethyl)amino]carbonyl}amino)-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.797536
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8043889
• LogD (pH = 7.4): 1.8043728
• Log P: 1.8043894
• 摩尔折射率: 91.4507 cm^3
• 极化性: 33.62771 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -3.84
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5