3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide

• ChemBase编号: 332398
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)CCc2c(C)n[nH]c2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H32N4O3/c1-18-21(19(2)29-28-18)12-13-26(31)27-14-15-30-16-20-8-4-6-10-23(20)33-25(17-30)22-9-5-7-11-24(22)32-3/h4-11,25H,12-17H2,1-3H3,(H,27,31)(H,28,29)
• InChIKey: SHYOVLMUAOMFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.008429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.39427
• LogD (pH = 7.4): 2.9154036
• Log P: 3.147902
• 摩尔折射率: 129.986 cm^3
• 极化性: 49.770775 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -5.23
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7