6-(pyrrolidin-1-ylmethyl)-4-(quinoxaline-6-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 373109
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc3nccnc3cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H24N4O3/c24-18(15-3-4-16-17(11-15)21-6-5-20-16)23-9-10-26-14-19(25,13-23)12-22-7-1-2-8-22/h3-6,11,25H,1-2,7-10,12-14H2
• InChIKey: BMLZONONLIZOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-(quinoxaline-6-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-(quinoxaline-6-carbonyl)-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(quinoxalin-6-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.263938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1348882
• LogD (pH = 7.4): -1.5719835
• Log P: 0.096446104
• 摩尔折射率: 96.8089 cm^3
• 极化性: 38.685963 Å^3
• 极化表面积: 78.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.21
• 极化表面积: 78.79 Å^2