N-cyclopropyl-3-fluoro-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 429619
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: C(=O)(N(C1CC1)Cc1cc(c(cc1)OC)OCCc1ncccc1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OCCc1ccccn1)CN(C(=O)c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C25H25FN2O3/c1-30-23-11-8-18(15-24(23)31-14-12-21-7-2-3-13-27-21)17-28(22-9-10-22)25(29)19-5-4-6-20(26)16-19/h2-8,11,13,15-16,22H,9-10,12,14,17H2,1H3
• InChIKey: XNACGCUPXMWPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-fluoro-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-fluoro-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-3-fluoro-N-{4-methoxy-3-[2-(2-pyridinyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.925973
• LogD (pH = 7.4): 4.110911
• Log P: 4.1139207
• 摩尔折射率: 116.5293 cm^3
• 极化性: 44.542683 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.4
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8