3-{[(furan-2-ylmethyl)(1-hydroxybutan-2-yl)carbamoyl]amino}-N,2-dimethylbenzamide

• ChemBase编号: 830469
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N(Cc1occc1)C(CO)CC)Nc1c(c(C(=O)NC)ccc1)C
• Canonical SMILES: CCC(N(C(=O)Nc1cccc(c1C)C(=O)NC)Cc1ccco1)CO
• InChI: InChI=1S/C19H25N3O4/c1-4-14(12-23)22(11-15-7-6-10-26-15)19(25)21-17-9-5-8-16(13(17)2)18(24)20-3/h5-10,14,23H,4,11-12H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: QDQLLFCMJIBJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)(1-hydroxybutan-2-yl)carbamoyl]amino}-N,2-dimethylbenzamide
• IUPAC传统名: 3-{[(furan-2-ylmethyl)(1-hydroxybutan-2-yl)carbamoyl]amino}-N,2-dimethylbenzamide
• 别名: 3-[({(2-furylmethyl)[1-(hydroxymethyl)propyl]amino}carbonyl)amino]-N,2-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.186301
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9462154
• LogD (pH = 7.4): 1.946215
• Log P: 1.9462157
• 摩尔折射率: 100.646 cm^3
• 极化性: 37.259026 Å^3
• 极化表面积: 94.81 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: 1.73
• LOG S: -3.3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 7