methyl (2S)-3-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate

• ChemBase编号: 414260
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H26N2O5/c1-13(2)19(21(25)26-3)22-20(24)18-11-17(28-23-18)12-27-16-9-8-14-6-4-5-7-15(14)10-16/h8-11,13,19H,4-7,12H2,1-3H3,(H,22,24)/t19-/m0/s1
• InChIKey: HCYRGABIHJBSIX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-({5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• 别名: methyl N-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 12.241211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8171518
• LogD (pH = 7.4): 3.8171463
• Log P: 3.817152
• 摩尔折射率: 103.8818 cm^3
• 极化性: 39.608566 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.59
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6