2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 504091
• 分子式: C27H26N2O4S
• 平均质量: 474.57134
• 单一同位素质量: 474.16132832
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C27H26N2O4S/c1-18-6-7-22-21(14-27(31)33-24(22)12-18)13-26(30)28-9-10-29-15-19-4-2-3-5-23(19)32-25(16-29)20-8-11-34-17-20/h2-8,11-12,14,17,25H,9-10,13,15-16H2,1H3,(H,28,30)
• InChIKey: QDBLRZUWHYXRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(7-methyl-2-oxochromen-4-yl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: 2-(7-methyl-2-oxo-2H-chromen-4-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: 15.236404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.437064
• LogD (pH = 7.4): 3.9125457
• Log P: 4.1158395
• 摩尔折射率: 132.3716 cm^3
• 极化性: 50.866913 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.69
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6