2-(2H-1,2,3-benzotriazol-2-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 838476
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H25N5O3/c24-17(11-23-19-15-5-1-2-6-16(15)20-23)22-9-10-26-14-18(25,13-22)12-21-7-3-4-8-21/h1-2,5-6,25H,3-4,7-14H2
• InChIKey: LWFYEMDJTDDFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-(2H-1,2,3-benzotriazol-2-ylacetyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.264501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1388443
• LogD (pH = 7.4): -1.5892307
• Log P: 0.1043513
• 摩尔折射率: 107.7831 cm^3
• 极化性: 38.461437 Å^3
• 极化表面积: 83.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 83.72 Å^2