N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 665568
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(NC(=O)N2CC(OCCC2)CN2CCOCC2)n(ncc1)CC1CC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCOCC1)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C18H29N5O3/c24-18(20-17-4-5-19-23(17)12-15-2-3-15)22-6-1-9-26-16(14-22)13-21-7-10-25-11-8-21/h4-5,15-16H,1-3,6-14H2,(H,20,24)
• InChIKey: JZUHFCBDLAXVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.229135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57796925
• LogD (pH = 7.4): 0.2872276
• Log P: 0.32386154
• 摩尔折射率: 110.1935 cm^3
• 极化性: 37.785046 Å^3
• 极化表面积: 71.86 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: -0.08
• LOG S: -3.09
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5