N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 581598
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(CC1CN(C(C)C)CCO1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C17H27N3O2/c1-14(2)20-10-11-22-16(13-20)12-17(21)19(3)9-7-15-6-4-5-8-18-15/h4-6,8,14,16H,7,9-13H2,1-3H3
• InChIKey: KPUPXYRJIKONGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0159411
• LogD (pH = 7.4): 0.6502026
• Log P: 0.98550993
• 摩尔折射率: 86.9327 cm^3
• 极化性: 34.22423 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6