2-(morpholin-4-ylmethyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1,4-oxazepane

• ChemBase编号: 838989
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c25-19(18-15-24(21-20-18)16-5-2-1-3-6-16)23-7-4-10-27-17(14-23)13-22-8-11-26-12-9-22/h1-3,5-6,15,17H,4,7-14H2
• InChIKey: UCIVSSXTUKOFFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24973817
• LogD (pH = 7.4): 1.0342202
• Log P: 1.0634017
• 摩尔折射率: 101.9802 cm^3
• 极化性: 39.255108 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: -0.49
• LOG S: -2.8
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4