N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}oxolane-2-carboxamide

• ChemBase编号: 599949
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)C1OCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)C1CCCO1)C1CCCC1
• InChI: InChI=1S/C21H31NO4/c1-15(2)26-20-13-16(10-11-18(20)24-3)14-22(17-7-4-5-8-17)21(23)19-9-6-12-25-19/h10-11,13,15,17,19H,4-9,12,14H2,1-3H3
• InChIKey: LPSVFILVYVZVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]oxolane-2-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.877401
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3979115
• LogD (pH = 7.4): 3.3979115
• Log P: 3.3979115
• 摩尔折射率: 101.1186 cm^3
• 极化性: 39.746586 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.68
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5