(2E)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 575511
• 分子式: C25H26N2O4S
• 平均质量: 450.54994
• 单一同位素质量: 450.16132832
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)/C=C/c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C25H26N2O4S/c1-29-24-14-19(6-8-23(24)31-21-10-12-30-18-21)16-27(17-20-4-2-11-26-15-20)25(28)9-7-22-5-3-13-32-22/h2-9,11,13-15,21H,10,12,16-18H2,1H3/b9-7+
• InChIKey: CQXCYLDDYMUHCX-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4342828
• LogD (pH = 7.4): 3.5055256
• Log P: 3.5065348
• 摩尔折射率: 125.1702 cm^3
• 极化性: 48.041325 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.41
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8