1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 383649
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(C(=O)C2CN(C(=O)CN3Cc4c(OC(c5cscc5)C3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C25H28N4O3S/c1-27-11-9-26-25(27)24(31)19-6-4-10-29(14-19)23(30)16-28-13-18-5-2-3-7-21(18)32-22(15-28)20-8-12-33-17-20/h2-3,5,7-9,11-12,17,19,22H,4,6,10,13-16H2,1H3
• InChIKey: LWMHGYJJGOIYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.69364
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0534232
• LogD (pH = 7.4): 2.71493
• Log P: 2.7345295
• 摩尔折射率: 127.5574 cm^3
• 极化性: 49.023277 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.04
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5