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

• ChemBase编号: 441720
• 分子式: C31H28N2O3S
• 平均质量: 508.63062
• 单一同位素质量: 508.18206377
• SMILES: C(=O)(N(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)c1cccc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C31H28N2O3S/c1-35-30-20-23(14-15-29(30)36-18-16-26-11-7-19-37-26)21-33(22-25-10-4-5-17-32-25)31(34)28-13-6-9-24-8-2-3-12-27(24)28/h2-15,17,19-20H,16,18,21-22H2,1H3
• InChIKey: IEHFPUXRVOAYLA-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)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.1664743
• LogD (pH = 7.4): 6.1839066
• Log P: 6.184134
• 摩尔折射率: 147.2204 cm^3
• 极化性: 57.6956 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.02
• LOG S: -7.62
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9