10-methoxy-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 739871
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C19H25N3O3/c1-4-9-22-14(2)16(12-20-22)19(23)21-10-6-11-25-18-15(13-21)7-5-8-17(18)24-3/h5,7-8,12H,4,6,9-11,13H2,1-3H3
• InChIKey: WLMWRTQJMNNLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-(5-methyl-1-propylpyrazole-4-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0755115
• LogD (pH = 7.4): 2.0755548
• Log P: 2.0755553
• 摩尔折射率: 108.6909 cm^3
• 极化性: 36.61701 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.49
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4