2-ethyl-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 322250
• 分子式: C24H37NO5
• 平均质量: 419.55428
• 单一同位素质量: 419.26717329
• SMILES: N(C(=O)C(CC)CC)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1ccc(c(c1)OCC1(C)COC1)OC)CC1CCCO1)CC
• InChI: InChI=1S/C24H37NO5/c1-5-19(6-2)23(26)25(14-20-8-7-11-29-20)13-18-9-10-21(27-4)22(12-18)30-17-24(3)15-28-16-24/h9-10,12,19-20H,5-8,11,13-17H2,1-4H3
• InChIKey: QODKWVSLNJJJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: 2-ethyl-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)butanamide
• 别名: 2-ethyl-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5999076
• LogD (pH = 7.4): 3.599908
• Log P: 3.599908
• 摩尔折射率: 116.638 cm^3
• 极化性: 45.9677 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.66
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8