4-(2-methoxypyridine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 511698
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O4/c1-23-15-10-14(4-5-18-15)16(21)20-8-9-24-13-17(22,12-20)11-19-6-2-3-7-19/h4-5,10,22H,2-3,6-9,11-13H2,1H3
• InChIKey: WFZYGVXQVNFYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxypyridine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-methoxypyridine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2-methoxyisonicotinoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.231862
• LogD (pH = 7.4): -1.6586454
• Log P: -0.010272612
• 摩尔折射率: 90.0363 cm^3
• 极化性: 34.626038 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4