4-[(dimethyl-1,3-thiazol-2-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 756095
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(sc(c1C)C)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1sc(c(n1)C)C)c1cccnc1
• InChI: InChI=1S/C20H21N3O2S/c1-13-14(2)26-19(22-13)12-23-6-7-25-20-17(11-23)8-16(9-18(20)24)15-4-3-5-21-10-15/h3-5,8-10,24H,6-7,11-12H2,1-2H3
• InChIKey: JUJYIKQHGSJUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,3-thiazol-2-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(dimethyl-1,3-thiazol-2-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.602901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1521528
• LogD (pH = 7.4): 2.9169436
• Log P: 2.9450972
• 摩尔折射率: 102.8509 cm^3
• 极化性: 40.702034 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.65
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3