1-ethyl-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 354400
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cc(nn2CC)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H30N4O3/c1-5-17-14-24(13-16-12-18(27-4)7-8-20(16)28-17)10-9-22-21(26)19-11-15(3)23-25(19)6-2/h7-8,11-12,17H,5-6,9-10,13-14H2,1-4H3,(H,22,26)
• InChIKey: WSCOYEHQNNBVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6471842
• LogD (pH = 7.4): 1.9550184
• Log P: 2.078949
• 摩尔折射率: 120.686 cm^3
• 极化性: 41.81952 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: 3.62
• LOG S: -4.29
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4