N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 789343
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: n1c(cco1)CN1CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1nocc1)C(=O)NCCN(C)C
• InChI: InChI=1S/C21H30N4O4/c1-24(2)12-9-22-21(26)16-4-5-19(27-3)20(14-16)29-18-6-10-25(11-7-18)15-17-8-13-28-23-17/h4-5,8,13-14,18H,6-7,9-12,15H2,1-3H3,(H,22,26)
• InChIKey: WHPLKWAEDVCVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-methoxy-3-{[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(3-isoxazolylmethyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.692814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.088359
• LogD (pH = 7.4): -0.25751588
• Log P: 0.9481607
• 摩尔折射率: 111.9621 cm^3
• 极化性: 42.689224 Å^3
• 极化表面积: 80.07 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.94
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 7