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

• ChemBase编号: 469650
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H28N4O3/c1-16-21-17-6-2-3-7-18(17)24(16)12-19(25)23-10-11-27-15-20(26,14-23)13-22-8-4-5-9-22/h2-3,6-7,26H,4-5,8-15H2,1H3
• InChIKey: VYPFESXDDIXTTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2645035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.657449
• LogD (pH = 7.4): -1.4900535
• Log P: 0.22401293
• 摩尔折射率: 102.4928 cm^3
• 极化性: 41.091473 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.54
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4