N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase编号: 404805
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Nc1cc(nn1C(C1CC1)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14-12-19(25(23-14)15(2)16-8-9-16)22-21(26)24-10-5-11-28-20-17(13-24)6-4-7-18(20)27-3/h4,6-7,12,15-16H,5,8-11,13H2,1-3H3,(H,22,26)
• InChIKey: DDVQZHWVOWHCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-10-methoxy-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.186558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4675004
• LogD (pH = 7.4): 2.4679947
• Log P: 2.4680016
• 摩尔折射率: 118.9355 cm^3
• 极化性: 40.910824 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 3.0
• LOG S: -4.57
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4