3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase编号: 324258
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: n1c(c(sc1)CCCNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)C
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCCc2scnc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H33N3O2S/c1-3-4-9-20-16-26(15-19-8-5-6-10-21(19)28-20)14-12-23(27)24-13-7-11-22-18(2)25-17-29-22/h5-6,8,10,17,20H,3-4,7,9,11-16H2,1-2H3,(H,24,27)
• InChIKey: VMXUMIIFHCDACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.500068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0387628
• LogD (pH = 7.4): 2.7879286
• Log P: 3.925716
• 摩尔折射率: 118.4492 cm^3
• 极化性: 46.071404 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.74
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8