1-[4-({3-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethan-1-one

• ChemBase编号: 772609
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1OC)C(=O)C)CC
• InChI: InChI=1S/C22H29N3O5/c1-5-24(6-2)17-9-10-25(13-17)22(27)19-12-18(30-23-19)14-29-20-8-7-16(15(3)26)11-21(20)28-4/h7-8,11-12,17H,5-6,9-10,13-14H2,1-4H3
• InChIKey: DLWTVJRJODAZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[3-(diethylamino)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)-3-methoxyphenyl]ethanone
• 别名: 1-{4-[(3-{[3-(diethylamino)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]-3-methoxyphenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7557671
• LogD (pH = 7.4): -0.36647472
• Log P: 1.5888755
• 摩尔折射率: 113.902 cm^3
• 极化性: 43.087368 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.24
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5