N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)acetamide

• ChemBase编号: 475836
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)CC(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H28N4O3/c1-5-24-15(3)19(14(2)22-24)21-18(25)13-23-10-7-11-27-20-16(12-23)8-6-9-17(20)26-4/h6,8-9H,5,7,10-13H2,1-4H3,(H,21,25)
• InChIKey: NKYOYVZFJVVHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7471425
• LogD (pH = 7.4): 1.4897112
• Log P: 1.5156195
• 摩尔折射率: 118.1786 cm^3
• 极化性: 40.10284 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5