2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide

• ChemBase编号: 776252
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c1(sc(nc1C)C)CC(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H27N3O2S/c1-17-23(30-18(2)26-17)14-24(28)25-12-13-27-15-20-10-6-7-11-21(20)29-22(16-27)19-8-4-3-5-9-19/h3-11,22H,12-16H2,1-2H3,(H,25,28)
• InChIKey: LUDMGBJUZPFDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.390513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2626017
• LogD (pH = 7.4): 2.9081872
• Log P: 3.2715564
• 摩尔折射率: 119.5179 cm^3
• 极化性: 46.370663 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.47
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6