2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 316894
• 分子式: C23H25N3O2S2
• 平均质量: 439.5935
• 单一同位素质量: 439.13881906
• SMILES: N1(C(=O)CN2Cc3c(OC(c4cscc4)C2)ccc(c3)C)C(c2nccs2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C23H25N3O2S2/c1-16-4-5-20-18(11-16)12-25(13-21(28-20)17-6-9-29-15-17)14-22(27)26-8-2-3-19(26)23-24-7-10-30-23/h4-7,9-11,15,19,21H,2-3,8,12-14H2,1H3
• InChIKey: WTEVKHYKVXHAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 7-methyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8478827
• LogD (pH = 7.4): 3.8084526
• Log P: 3.856129
• 摩尔折射率: 119.6592 cm^3
• 极化性: 46.237278 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: 3.75
• LOG S: -5.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4