2-(2-methyl-1H-indol-3-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 564805
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H27N3O2S/c1-18-22(21-7-3-4-8-23(21)28-18)14-26(30)27-11-12-29-15-19-6-2-5-9-24(19)31-25(16-29)20-10-13-32-17-20/h2-10,13,17,25,28H,11-12,14-16H2,1H3,(H,27,30)
• InChIKey: IJQIGFDPFMQBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: 2-(2-methyl-1H-indol-3-yl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.518385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.649854
• LogD (pH = 7.4): 4.110486
• Log P: 4.3046546
• 摩尔折射率: 128.8352 cm^3
• 极化性: 50.70898 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.66
• LOG S: -6.22
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6