3-cyclopropyl-N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]cyclopentyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 559419
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(cc(no1)C1CC1)C(=O)N[C@H]1C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1onc(c1)C1CC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H25N3O3/c26-21(23-17-8-6-13-2-1-3-15(13)10-17)16-7-9-18(11-16)24-22(27)20-12-19(25-28-20)14-4-5-14/h6,8,10,12,14,16,18H,1-5,7,9,11H2,(H,23,26)(H,24,27)/t16-,18+/m0/s1
• InChIKey: CPIOIOXUOLPBTI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]cyclopentyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-[(1R,3S)-3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]cyclopentyl]-1,2-oxazole-5-carboxamide
• 别名: 3-cyclopropyl-N-{(1R*,3S*)-3-[(2,3-dihydro-1H-inden-5-ylamino)carbonyl]cyclopentyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.577445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.262708
• LogD (pH = 7.4): 3.2626834
• Log P: 3.262709
• 摩尔折射率: 107.1549 cm^3
• 极化性: 39.645287 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.88
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5