N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)oxolane-2-carboxamide

• ChemBase编号: 596564
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)ccc1)C1CCCC1)C1OCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1)C1CCCO1
• InChI: InChI=1S/C22H31NO4/c1-22(14-25-15-22)16-27-19-9-4-6-17(12-19)13-23(18-7-2-3-8-18)21(24)20-10-5-11-26-20/h4,6,9,12,18,20H,2-3,5,7-8,10-11,13-16H2,1H3
• InChIKey: CAVUGBAXVVAPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)oxolane-2-carboxamide
• 别名: N-cyclopentyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}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): 3.0046651
• LogD (pH = 7.4): 3.0046651
• Log P: 3.0046651
• 摩尔折射率: 103.6696 cm^3
• 极化性: 40.875816 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: 3.43
• LOG S: -2.79
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7