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

• ChemBase编号: 554847
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: n1n(c(c(c1C)CCC(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C24H30N4O2S/c1-17-21(18(2)27(3)26-17)8-9-24(29)25-11-12-28-14-19-6-4-5-7-22(19)30-23(15-28)20-10-13-31-16-20/h4-7,10,13,16,23H,8-9,11-12,14-15H2,1-3H3,(H,25,29)
• InChIKey: NMQULLDZOGPWRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.480428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5550689
• LogD (pH = 7.4): 3.0164976
• Log P: 3.2096913
• 摩尔折射率: 135.8446 cm^3
• 极化性: 47.66563 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7