4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 690803
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H29N3O2S/c1-13(2)17-19-14(3)16(24-17)18(22)21-9-6-10-23-15(12-21)11-20-7-4-5-8-20/h13,15H,4-12H2,1-3H3
• InChIKey: TVPRZSJNLXBKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0552429
• LogD (pH = 7.4): 0.6797533
• Log P: 1.8860958
• 摩尔折射率: 97.3261 cm^3
• 极化性: 37.353085 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4