N-[2-(1H-indol-3-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 567018
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(nnn1)CCC(=O)NCCc1c[nH]c2c1cccc2)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N7O2/c27-19(20-7-5-15-13-21-17-4-2-1-3-16(15)17)6-8-26-18(22-23-24-26)14-25-9-11-28-12-10-25/h1-4,13,21H,5-12,14H2,(H,20,27)
• InChIKey: ZRXHKDSIMHJXNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.478334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3407575
• LogD (pH = 7.4): 0.39171043
• Log P: 0.3924003
• 摩尔折射率: 118.4358 cm^3
• 极化性: 41.301228 Å^3
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.42
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 8