6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 623640
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: C1(CN(Cc2ncsc2)CCOC1)(CN1CCCC1)O
• Canonical SMILES: OC1(COCCN(C1)Cc1cscn1)CN1CCCC1
• InChI: InChI=1S/C14H23N3O2S/c18-14(9-16-3-1-2-4-16)10-17(5-6-19-11-14)7-13-8-20-12-15-13/h8,12,18H,1-7,9-11H2
• InChIKey: BZTQEVJGRBQHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.28397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3344266
• LogD (pH = 7.4): -2.0351646
• Log P: 0.15428257
• 摩尔折射率: 79.7736 cm^3
• 极化性: 31.286655 Å^3
• 极化表面积: 48.83 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: 1.16
• LOG S: 0.08
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4