N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 387998
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)CCn1ccc(n1)C)Cc1ccccn1
• InChI: InChI=1S/C27H30N4O3S/c1-21-10-14-31(29-21)15-11-27(32)30(20-23-6-3-4-13-28-23)19-22-8-9-25(26(18-22)33-2)34-16-12-24-7-5-17-35-24/h3-10,13-14,17-18H,11-12,15-16,19-20H2,1-2H3
• InChIKey: OVXXHDSUPADPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-3-(3-methylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7925532
• LogD (pH = 7.4): 3.8110595
• Log P: 3.8113005
• 摩尔折射率: 147.7929 cm^3
• 极化性: 52.644264 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -6.59
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 11