N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 636620
• 分子式: C29H30FN5O4
• 平均质量: 531.5780032
• 单一同位素质量: 531.22818269
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C29H30FN5O4/c1-20-6-8-35(32-20)9-7-28(36)34(17-21-2-5-26-27(14-21)39-19-38-26)18-23-15-22-3-4-24(30)16-25(22)31-29(23)33-10-12-37-13-11-33/h2-6,8,14-16H,7,9-13,17-19H2,1H3
• InChIKey: KHMWMPFWJGEQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6476324
• LogD (pH = 7.4): 3.7430546
• Log P: 3.7444189
• 摩尔折射率: 154.8989 cm^3
• 极化性: 55.704132 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.77
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8