8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 560762
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c(o3)C)c3ccccc3)cc1OC)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2oc(c(c2cc1OC)c1ccccc1)C)C
• InChI: InChI=1S/C28H33N3O5/c1-19-25(20-8-6-5-7-9-20)22-17-23(35-4)21(16-24(22)36-19)18-30-12-10-28(11-13-30)26(32)29(2)27(33)31(28)14-15-34-3/h5-9,16-17H,10-15,18H2,1-4H3
• InChIKey: SHEOBLRINDCPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14836673
• LogD (pH = 7.4): 1.9224769
• Log P: 2.7778213
• 摩尔折射率: 137.5767 cm^3
• 极化性: 55.20944 Å^3
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.72
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 5