N-[(3S)-2-oxoazepan-3-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 509994
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C21H25N3O4/c25-20-18(7-3-4-10-22-20)23-21(26)19-12-17(28-24-19)13-27-16-9-8-14-5-1-2-6-15(14)11-16/h8-9,11-12,18H,1-7,10,13H2,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: GQKUMTSCIDPWDF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.197454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6940541
• LogD (pH = 7.4): 2.6940482
• Log P: 2.6940544
• 摩尔折射率: 104.2294 cm^3
• 极化性: 39.319653 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.15
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5