1-(4-methoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 726462
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4nnc(cc4)OC)cc3)C2)(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(nn1)OC
• InChI: InChI=1S/C27H29N3O4/c1-32-21-8-6-20(7-9-21)27(13-3-4-14-27)26(31)28-17-22-16-19-15-18(5-11-24(19)34-22)23-10-12-25(33-2)30-29-23/h5-12,15,22H,3-4,13-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: ACOMQNKDDBCUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.014557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4105806
• LogD (pH = 7.4): 4.410593
• Log P: 4.410593
• 摩尔折射率: 129.8023 cm^3
• 极化性: 51.12252 Å^3
• 极化表面积: 82.57 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: 1
• Log P: 4.32
• LOG S: -6.32
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5