N-cyclopropyl-3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}-4-methoxybenzamide

• ChemBase编号: 595924
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(Nc1cc(C(=O)NC2CC2)ccc1OC)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)C(=O)NC1CC1)CC1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-3-23(13-14-8-10-27-11-9-14)20(25)22-17-12-15(4-7-18(17)26-2)19(24)21-16-5-6-16/h4,7,12,14,16H,3,5-6,8-11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: CMEQUYNQJYVAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-{[ethyl(oxan-4-ylmethyl)carbamoyl]amino}-4-methoxybenzamide
• 别名: N-cyclopropyl-3-({[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 11.7038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4855667
• LogD (pH = 7.4): 1.4855467
• Log P: 1.4855672
• 摩尔折射率: 105.0827 cm^3
• 极化性: 39.37592 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: 1.45
• LOG S: -3.18
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7