2-(morpholin-4-ylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-oxazepane

• ChemBase编号: 503413
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c25-19(16-3-1-4-17(11-16)24-14-20-21-15-24)23-5-2-8-27-18(13-23)12-22-6-9-26-10-7-22/h1,3-4,11,14-15,18H,2,5-10,12-13H2
• InChIKey: KJTRDHJERZVYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-oxazepane
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]-1,4-oxazepane
• 别名: 2-(4-morpholinylmethyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1329763
• LogD (pH = 7.4): -0.2619097
• Log P: -0.2246785
• 摩尔折射率: 113.7981 cm^3
• 极化性: 39.251087 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.4
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4