2,4-dimethoxy-N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 551002
• 分子式: C27H35NO7
• 平均质量: 485.5693
• 单一同位素质量: 485.24135247
• SMILES: c1(C(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N(Cc1ccc(c(c1)OCC1(C)COC1)OC)CC1CCCO1
• InChI: InChI=1S/C27H35NO7/c1-27(16-33-17-27)18-35-25-12-19(7-10-23(25)31-3)14-28(15-21-6-5-11-34-21)26(29)22-9-8-20(30-2)13-24(22)32-4/h7-10,12-13,21H,5-6,11,14-18H2,1-4H3
• InChIKey: DQPHBEMZBTYEIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0060806
• LogD (pH = 7.4): 3.0060806
• Log P: 3.0060806
• 摩尔折射率: 131.8315 cm^3
• 极化性: 51.196564 Å^3
• 极化表面积: 75.69 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: 7
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.41
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 8