7-methoxy-3-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 840446
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-12(2)18-20-13(3)17(24-18)19(22)21-9-7-14-5-6-16(23-4)11-15(14)8-10-21/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: VGIVRKZPQWWXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 3-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 3-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.455724
• LogD (pH = 7.4): 3.4557784
• Log P: 3.455779
• 摩尔折射率: 97.2963 cm^3
• 极化性: 36.905384 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.24
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3