benzyl 4-[(2Z)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]butanoate

• ChemBase编号: 182562
• 分子式: C30H32N2O5
• 平均质量: 500.58548
• 单一同位素质量: 500.23112213
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(\NC(=O)c1ccccc1)/C(=O)NCCCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CCCNC(=O)/C(=C/c1ccc(cc1)OC(C)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C30H32N2O5/c1-22(2)37-26-17-15-23(16-18-26)20-27(32-29(34)25-12-7-4-8-13-25)30(35)31-19-9-14-28(33)36-21-24-10-5-3-6-11-24/h3-8,10-13,15-18,20,22H,9,14,19,21H2,1-2H3,(H,31,35)(H,32,34)/b27-20-
• InChIKey: JDCOKCPWKMACEM-OOAXWGSJSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[(2Z)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]butanoate
• IUPAC传统名: benzyl 4-[(2Z)-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enamido]butanoate

登记号

• PubChem SID: 164238472
• PubChem CID: 6079255

理论计算性质

• Acid pKa: 13.240145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5597286
• LogD (pH = 7.4): 4.5597377
• Log P: 4.559738
• 摩尔折射率: 144.0693 cm^3
• 极化性: 55.07856 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds