N-(2,3-dihydro-1H-inden-1-yl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 826311
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(nnn1)CCCC(=O)NC1c2c(CC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c26-19(20-17-8-7-15-4-1-2-5-16(15)17)6-3-9-25-18(21-22-23-25)14-24-10-12-27-13-11-24/h1-2,4-5,17H,3,6-14H2,(H,20,26)
• InChIKey: QAFNNEQSEVQXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.99
• LOG S: -2.43
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7

JChem

• LogD (pH = 5.5): 0.789604
• LogD (pH = 7.4): 0.8372204
• Log P: 0.83786255
• 摩尔折射率: 114.9301 cm^3
• 极化性: 39.068306 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.139237
• 质子受体: 6
• 质子供体: 1