3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 218247
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(NCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H28N2O5/c1-18-20(7-8-26(30)28-9-10-29-11-13-32-14-12-29)27(31)34-25-16-24-22(15-21(18)25)23(17-33-24)19-5-3-2-4-6-19/h2-6,15-17H,7-14H2,1H3,(H,28,30)
• InChIKey: BRHXPJXNRZZGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164274157
• PubChem CID: 16408222

理论计算性质

• Acid pKa: 15.373995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2753372
• LogD (pH = 7.4): 3.0426457
• Log P: 3.0704265
• 摩尔折射率: 128.8449 cm^3
• 极化性: 52.150253 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds