(2E)-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)prop-2-enamide

• ChemBase编号: 601122
• 分子式: C29H33NO5S
• 平均质量: 507.64102
• 单一同位素质量: 507.20794416
• SMILES: N(C(=O)/C=C/c1cc(c(cc1)OC)OC)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(Cc2cccc(c2)OCCc2cscc2)CC2CCCO2)ccc1OC
• InChI: InChI=1S/C29H33NO5S/c1-32-27-10-8-22(18-28(27)33-2)9-11-29(31)30(20-26-7-4-14-34-26)19-24-5-3-6-25(17-24)35-15-12-23-13-16-36-21-23/h3,5-6,8-11,13,16-18,21,26H,4,7,12,14-15,19-20H2,1-2H3/b11-9+
• InChIKey: KEZLUBXNVMYUNK-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.24012
• LogD (pH = 7.4): 5.2401204
• Log P: 5.2401204
• 摩尔折射率: 143.4058 cm^3
• 极化性: 55.05319 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.53
• LOG S: -6.63
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10