N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 332264
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCc1c(ncs1)C)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)CCc2scnc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H29N3O3S/c1-18-24(32-17-27-18)11-12-25(29)26-13-14-28-15-19-7-3-5-9-21(19)31-23(16-28)20-8-4-6-10-22(20)30-2/h3-10,17,23H,11-16H2,1-2H3,(H,26,29)
• InChIKey: QOIIHACOYAGAIS-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}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.302848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6848501
• LogD (pH = 7.4): 3.2029297
• Log P: 3.435389
• 摩尔折射率: 126.2954 cm^3
• 极化性: 48.972015 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.04
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7