N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 462088
• 分子式: C14H24N6O4S
• 平均质量: 372.44316
• 单一同位素质量: 372.15797428
• SMILES: S1(=O)(=O)CC(N(C(=O)CCn2c(nnn2)CN2CCOCC2)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C14H24N6O4S/c1-18(12-3-9-25(22,23)11-12)14(21)2-4-20-13(15-16-17-20)10-19-5-7-24-8-6-19/h12H,2-11H2,1H3
• InChIKey: DVEYIKPTUKFXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.767379
• LogD (pH = 7.4): -2.7164261
• Log P: -2.7157364
• 摩尔折射率: 103.4294 cm^3
• 极化性: 35.65405 Å^3
• 极化表面积: 110.52 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: 8
• 质子供体: 0
• Log P: -2.7
• LOG S: -0.92
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 6