3-(1H-1,3-benzodiazol-1-yl)-N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]propanamide

• ChemBase编号: 361199
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1cn(c2c1cccc2)CCC(=O)NCCN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCNC(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H28N4O3/c1-17-14-26(15-18-7-8-19(29-2)13-22(18)30-17)12-10-24-23(28)9-11-27-16-25-20-5-3-4-6-21(20)27/h3-8,13,16-17H,9-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: NMXSAZISQVNKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-[2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-[2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.406095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52678245
• LogD (pH = 7.4): 2.150813
• Log P: 2.2877347
• 摩尔折射率: 115.376 cm^3
• 极化性: 46.011288 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.66
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6