3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide

• ChemBase编号: 601146
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1sccc1C)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C21H27N3O3S/c1-15-5-10-28-20(15)12-22-17-4-2-3-16(11-17)21(25)23-18-13-27-14-19(18)24-6-8-26-9-7-24/h2-5,10-11,18-19,22H,6-9,12-14H2,1H3,(H,23,25)/t18-,19-/m0/s1
• InChIKey: RNYLCWXXELKFGX-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• 别名: 3-{[(3-methyl-2-thienyl)methyl]amino}-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.154998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.016242
• LogD (pH = 7.4): 2.365411
• Log P: 2.372294
• 摩尔折射率: 112.2791 cm^3
• 极化性: 42.347504 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.54
• LOG S: -4.29
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6