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

• ChemBase编号: 632284
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: n1c(csc1C)CNC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCC(=O)NCc2csc(n2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H29N3O2S/c1-3-4-8-19-14-24(13-17-7-5-6-9-20(17)26-19)11-10-21(25)22-12-18-15-27-16(2)23-18/h5-7,9,15,19H,3-4,8,10-14H2,1-2H3,(H,22,25)
• InChIKey: VVSFDRJCRAGEMT-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-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.143981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2963012
• LogD (pH = 7.4): 2.055588
• Log P: 3.133213
• 摩尔折射率: 108.4821 cm^3
• 极化性: 42.39021 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6