2-(2-methoxyethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 334456
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(oc2c1ccc(C(=O)NCC1(c3ccc(cc3)OC)CCCC1)c2)CCOC
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H28N2O4/c1-28-14-11-22-26-20-10-5-17(15-21(20)30-22)23(27)25-16-24(12-3-4-13-24)18-6-8-19(29-2)9-7-18/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,25,27)
• InChIKey: QFHTVTNAYZOMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.448935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.603983
• LogD (pH = 7.4): 3.6039858
• Log P: 3.6039858
• 摩尔折射率: 114.392 cm^3
• 极化性: 45.226406 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.45
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6