N-[5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide

• ChemBase编号: 468051
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(NC(C1=CCCCC1)C)Nc1cc(NC(=O)COC)c(cc1)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H27N3O4/c1-13(14-7-5-4-6-8-14)20-19(24)21-15-9-10-17(26-3)16(11-15)22-18(23)12-25-2/h7,9-11,13H,4-6,8,12H2,1-3H3,(H,22,23)(H2,20,21,24)
• InChIKey: DEXRYYMXDMQVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide
• IUPAC传统名: N-[5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide
• 别名: N-[5-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)-2-methoxyphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.515448
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2102363
• LogD (pH = 7.4): 2.210205
• Log P: 2.2102368
• 摩尔折射率: 103.2108 cm^3
• 极化性: 38.215626 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7