6-(morpholine-4-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazin-2-amine

• ChemBase编号: 824885
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2CCOCC2)nc(NCC2Cc3c(OCC2)cccc3)cnc1
• Canonical SMILES: O=C(c1cncc(n1)NCC1CCOc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c25-20(24-6-9-26-10-7-24)17-13-21-14-19(23-17)22-12-15-5-8-27-18-4-2-1-3-16(18)11-15/h1-4,13-15H,5-12H2,(H,22,23)
• InChIKey: QVYHMTSBDYTJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholine-4-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazin-2-amine
• IUPAC传统名: 6-(morpholine-4-carbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazin-2-amine
• 别名: 6-(morpholin-4-ylcarbonyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 18.231422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2619504
• LogD (pH = 7.4): 1.2619506
• Log P: 1.2619506
• 摩尔折射率: 102.9976 cm^3
• 极化性: 38.542927 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.94
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4