1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 611504
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1scnc1C
• InChI: InChI=1S/C17H27N3O3S/c1-14-15(24-13-18-14)4-5-16(21)20-8-9-23-12-17(22,11-20)10-19-6-2-3-7-19/h13,22H,2-12H2,1H3
• InChIKey: ALBMWNTVKZBGHJ-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]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1255789
• LogD (pH = 7.4): -1.5756365
• Log P: 0.11794996
• 摩尔折射率: 93.8069 cm^3
• 极化性: 36.439594 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.08
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5