N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-(morpholin-4-yl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 554630
• 分子式: C30H33FN2O4
• 平均质量: 504.5924232
• 单一同位素质量: 504.24243577
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C30H33FN2O4/c31-26-4-1-3-24(19-26)22-37-28-12-6-23(7-13-28)20-33(21-29-5-2-16-36-29)30(34)25-8-10-27(11-9-25)32-14-17-35-18-15-32/h1,3-4,6-13,19,29H,2,5,14-18,20-22H2
• InChIKey: CMJGKVLPLXZCIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.013346
• LogD (pH = 7.4): 5.0133476
• Log P: 5.0133476
• 摩尔折射率: 142.5924 cm^3
• 极化性: 53.996193 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.48
• LOG S: -6.22
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9