N-(5-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxyphenyl)acetamide

• ChemBase编号: 486209
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N(CC1OCCC1)CC1CCC1)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H29N3O4/c1-14(24)21-18-11-16(8-9-19(18)26-2)22-20(25)23(12-15-5-3-6-15)13-17-7-4-10-27-17/h8-9,11,15,17H,3-7,10,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: ACTIJOUEKJQVCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[(cyclobutylmethyl)(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxyphenyl)acetamide
• IUPAC传统名: N-(5-{[cyclobutylmethyl(oxolan-2-ylmethyl)carbamoyl]amino}-2-methoxyphenyl)acetamide
• 别名: N-[5-({[(cyclobutylmethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}amino)-2-methoxyphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.410247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0485368
• LogD (pH = 7.4): 2.0485327
• Log P: 2.0485368
• 摩尔折射率: 105.515 cm^3
• 极化性: 39.576588 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.69
• LOG S: -3.38
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7