4-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 612771
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-21(23-14-20-6-3-11-28-20)15-7-9-18(10-8-15)24-22(27)25-19-12-16-4-1-2-5-17(16)13-19/h1-2,4-5,7-10,19-20H,3,6,11-14H2,(H,23,26)(H2,24,25,27)
• InChIKey: DOJLQYNIXCBYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[(2,3-dihydro-1H-inden-2-yl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-{[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]amino}-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.956685
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7067819
• LogD (pH = 7.4): 2.706781
• Log P: 2.706782
• 摩尔折射率: 109.0716 cm^3
• 极化性: 40.893448 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: 2.51
• LOG S: -4.11
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5