N-[(1-hydroxycyclohexyl)methyl]-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]acetamide

• ChemBase编号: 347382
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)NCC1(O)CCCCC1)CN1CCOCC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1cnccn1)NCC1(O)CCCCC1
• InChI: InChI=1S/C24H32N4O4/c29-23(27-18-24(30)6-2-1-3-7-24)17-32-22-5-4-19(21-15-25-8-9-26-21)14-20(22)16-28-10-12-31-13-11-28/h4-5,8-9,14-15,30H,1-3,6-7,10-13,16-18H2,(H,27,29)
• InChIKey: VHARMEHOUGTDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]acetamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]acetamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-2-[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.845846
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.248865
• LogD (pH = 7.4): 1.0345721
• Log P: 1.0638556
• 摩尔折射率: 120.5884 cm^3
• 极化性: 48.526497 Å^3
• 极化表面积: 96.81 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: 7
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.87
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8