2-(piperidin-1-ylmethyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-oxazepane

• ChemBase编号: 723130
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H29N3O2S/c1-2-7-17-19-16(14-24-17)18(22)21-10-6-11-23-15(13-21)12-20-8-4-3-5-9-20/h14-15H,2-13H2,1H3
• InChIKey: NGARIVXFLNUPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-oxazepane
• IUPAC传统名: 2-(piperidin-1-ylmethyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)-1,4-oxazepane
• 别名: 2-(1-piperidinylmethyl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4811465
• LogD (pH = 7.4): 1.2775458
• Log P: 2.3542876
• 摩尔折射率: 97.206 cm^3
• 极化性: 37.430565 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5