N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 852798
• 分子式: C25H33NO7
• 平均质量: 459.53202
• 单一同位素质量: 459.2257024
• SMILES: c1(C(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1ccc(c(c1)OCC1(C)COC1)OC)CC1CCCO1
• InChI: InChI=1S/C25H33NO7/c1-25(15-30-16-25)17-32-23-11-18(6-8-21(23)29-3)12-26(13-19-5-4-10-31-19)24(27)22-9-7-20(33-22)14-28-2/h6-9,11,19H,4-5,10,12-17H2,1-3H3
• InChIKey: CZYMIOKZUASPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1774476
• LogD (pH = 7.4): 2.1774476
• Log P: 2.1774476
• 摩尔折射率: 122.7406 cm^3
• 极化性: 47.430527 Å^3

Provided by Chembridge

• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.42