4-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 703805
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-21-14-20-16-10-15(4-5-17(16)21)18(24)23-8-9-26-13-19(25,12-23)11-22-6-2-3-7-22/h4-5,10,14,25H,2-3,6-9,11-13H2,1H3
• InChIKey: OPOSHMLVRLAXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1-methyl-1,3-benzodiazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0149512
• LogD (pH = 7.4): -1.3803023
• Log P: 0.2805478
• 摩尔折射率: 99.2237 cm^3
• 极化性: 39.036816 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.79
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3