N-cyclopropyl-4-methoxy-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 492953
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(onc(c1)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1onc(c1)C)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N3O4/c1-14-11-18(28-23-14)13-24-9-7-17(8-10-24)27-20-12-15(3-6-19(20)26-2)21(25)22-16-4-5-16/h3,6,11-12,16-17H,4-5,7-10,13H2,1-2H3,(H,22,25)
• InChIKey: ZARFHJWTEYSWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5426954
• LogD (pH = 7.4): 1.0572987
• Log P: 1.3649801
• 摩尔折射率: 106.1454 cm^3
• 极化性: 40.361206 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.92
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7