N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 649303
• 分子式: C25H25FN2O3
• 平均质量: 420.4760032
• 单一同位素质量: 420.18492089
• SMILES: N(C(=O)c1ccncc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccncc1)CC1CCCO1
• InChI: InChI=1S/C25H25FN2O3/c26-22-4-1-3-20(15-22)18-31-23-8-6-19(7-9-23)16-28(17-24-5-2-14-30-24)25(29)21-10-12-27-13-11-21/h1,3-4,6-13,15,24H,2,5,14,16-18H2
• InChIKey: NXWCMSKJZRSVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(tetrahydro-2-furanylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9033506
• LogD (pH = 7.4): 3.9060967
• Log P: 3.9061317
• 摩尔折射率: 116.9324 cm^3
• 极化性: 44.630234 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.24
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8