{4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 852186
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CO)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCOc2c(C1)cc(CO)cc2)C
• InChI: InChI=1S/C17H21N3O3S/c1-3-18-17-19-11(2)15(24-17)16(22)20-6-7-23-14-5-4-12(10-21)8-13(14)9-20/h4-5,8,21H,3,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: NLIPCSRBDFVFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: (4-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.829223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3354238
• LogD (pH = 7.4): 1.3356016
• Log P: 1.3356038
• 摩尔折射率: 94.8522 cm^3
• 极化性: 35.099743 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 0.09
• LOG S: -3.12
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4