(2E)-N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 443977
• 分子式: C25H31NO3S
• 平均质量: 425.58354
• 单一同位素质量: 425.20246486
• SMILES: N(C(=O)/C=C/c1sccc1)(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)/C=C/c1cccs1)C1CC1
• InChI: InChI=1S/C25H31NO3S/c1-28-23-14-10-19(17-24(23)29-21-7-4-2-3-5-8-21)18-26(20-11-12-20)25(27)15-13-22-9-6-16-30-22/h6,9-10,13-17,20-21H,2-5,7-8,11-12,18H2,1H3/b15-13+
• InChIKey: QNUOTFKNRFAAPL-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.807911
• LogD (pH = 7.4): 5.8079114
• Log P: 5.8079114
• 摩尔折射率: 121.9308 cm^3
• 极化性: 47.128952 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.71
• LOG S: -5.77
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7