2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 701754
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(CNC(=O)CN2CCN(CCC2)C)c2cnccc2)CCOCC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-22-6-3-7-23(9-8-22)16-19(25)21-15-18(17-4-2-5-20-14-17)24-10-12-26-13-11-24/h2,4-5,14,18H,3,6-13,15-16H2,1H3,(H,21,25)
• InChIKey: QSUICVUEYGFHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.442245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9690428
• LogD (pH = 7.4): -1.896031
• Log P: -0.6413226
• 摩尔折射率: 102.9266 cm^3
• 极化性: 40.230568 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.57
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6