N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 457796
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(nc(s1)C)C)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2sc(nc2C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H27N3O3S/c1-16-23(31-17(2)26-16)24(28)25-12-13-27-14-18-8-4-6-10-20(18)30-22(15-27)19-9-5-7-11-21(19)29-3/h4-11,22H,12-15H2,1-3H3,(H,25,28)
• InChIKey: ZOJDGKBNDDVKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.934761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8230275
• LogD (pH = 7.4): 3.0380876
• Log P: 3.1337197
• 摩尔折射率: 121.9297 cm^3
• 极化性: 46.854797 Å^3
• 极化表面积: 63.69 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: 4.44
• LOG S: -5.69
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5