{4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 835155
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(C(=O)N2CC(COCC2)CO)sc(nc1)CN1CCCC1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H23N3O3S/c19-10-12-8-18(5-6-21-11-12)15(20)13-7-16-14(22-13)9-17-3-1-2-4-17/h7,12,19H,1-6,8-11H2
• InChIKey: VUNLMMBHKFQBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4245648
• LogD (pH = 7.4): -0.42503405
• Log P: -0.3719855
• 摩尔折射率: 85.2572 cm^3
• 极化性: 32.669106 Å^3
• 极化表面积: 65.9 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: -1.07
• LOG S: -1.97
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4