3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 740371
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H27ClN4O2/c1-16-14-28(15-17-13-18(24)7-8-21(17)30-16)12-10-23(29)25-11-9-22-26-19-5-3-4-6-20(19)27(22)2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,29)
• InChIKey: NJTFKTPJOVRBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1576326
• LogD (pH = 7.4): 2.949327
• Log P: 3.282382
• 摩尔折射率: 118.2676 cm^3
• 极化性: 47.10651 Å^3
• 极化表面积: 59.39 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: 3.95
• LOG S: -5.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6