3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide

• ChemBase编号: 539754
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(c4c(cc(cc4)c4cnccc4)cc3)C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1cccnc1
• InChI: InChI=1S/C26H29N3O4S/c1-29(21-9-12-34(31,32)17-21)11-8-26(30)28-16-22-14-24-23-6-4-18(20-3-2-10-27-15-20)13-19(23)5-7-25(24)33-22/h2-7,10,13,15,21-22H,8-9,11-12,14,16-17H2,1H3,(H,28,30)
• InChIKey: BMGDJXZWKXMCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide
• 别名: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~3~-methyl-N~1~-{[7-(3-pyridinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.3515215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37047318
• LogD (pH = 7.4): 1.0975417
• Log P: 1.2647175
• 摩尔折射率: 131.0035 cm^3
• 极化性: 54.269573 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.04
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7