N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide

• ChemBase编号: 314989
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: C(=O)(N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1cccc2c1cccc2)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C30H31N3O3/c34-30(29-13-6-9-25-8-1-2-12-28(25)29)33(23-26-10-3-4-14-31-26)22-24-7-5-11-27(21-24)36-20-17-32-15-18-35-19-16-32/h1-14,21H,15-20,22-23H2
• InChIKey: NFQRUPAHDQUMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.013972
• LogD (pH = 7.4): 4.1435823
• Log P: 4.2159333
• 摩尔折射率: 141.4829 cm^3
• 极化性: 55.887383 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.33
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9