N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)naphthalene-1-carboxamide

• ChemBase编号: 691819
• 分子式: C31H33N3O4
• 平均质量: 511.61142
• 单一同位素质量: 511.24710655
• SMILES: c1(c(CN(C(=O)c2c3c(ccc2)cccc3)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc2c1cccc2)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C31H33N3O4/c1-36-25-12-11-23-18-24(30(32-29(23)19-25)33-13-16-37-17-14-33)20-34(21-26-8-5-15-38-26)31(35)28-10-4-7-22-6-2-3-9-27(22)28/h2-4,6-7,9-12,18-19,26H,5,8,13-17,20-21H2,1H3
• InChIKey: GKJARAMHIJGAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)naphthalene-1-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.408699
• LogD (pH = 7.4): 4.876573
• Log P: 4.8877616
• 摩尔折射率: 148.4484 cm^3
• 极化性: 58.88976 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.64
• LOG S: -5.31
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6