4-(2-methyl-1,3-benzoxazole-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 701825
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25N3O4/c1-14-20-16-5-4-15(10-17(16)26-14)18(23)22-8-9-25-13-19(24,12-22)11-21-6-2-3-7-21/h4-5,10,24H,2-3,6-9,11-13H2,1H3
• InChIKey: DCNZPVRRIRBYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1,3-benzoxazole-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-methyl-1,3-benzoxazole-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9850638
• LogD (pH = 7.4): -1.4158074
• Log P: 0.24029787
• 摩尔折射率: 96.5223 cm^3
• 极化性: 38.230934 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.21
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3