N-(furan-2-ylmethyl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]azepane-2-carboxamide

• ChemBase编号: 845236
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-20-8-4-2-3-7-18(20)19(23)22(16-17-6-5-13-25-17)10-9-21-11-14-24-15-12-21/h5-6,13,18H,2-4,7-12,14-16H2,1H3
• InChIKey: OUSQIRDSSPUWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]azepane-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]azepane-2-carboxamide
• 别名: N-(2-furylmethyl)-1-methyl-N-[2-(4-morpholinyl)ethyl]-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3269871
• LogD (pH = 7.4): 0.7553938
• Log P: 1.4003172
• 摩尔折射率: 98.2737 cm^3
• 极化性: 38.314213 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.58
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6