3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 345245
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: n1c(scc1CNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)C)c1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1ccccc1)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C24H27N3O2S/c1-17-8-9-22-20(12-17)15-27(14-18(2)29-22)11-10-23(28)25-13-21-16-30-24(26-21)19-6-4-3-5-7-19/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H,25,28)
• InChIKey: GDSBWBBSEIGPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.3575325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3817734
• LogD (pH = 7.4): 3.1508036
• Log P: 4.13668
• 摩尔折射率: 130.4582 cm^3
• 极化性: 47.147858 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: 4.65
• LOG S: -6.11
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6