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

• ChemBase编号: 654077
• 分子式: C21H29N7O2
• 平均质量: 411.50066
• 单一同位素质量: 411.2382732
• SMILES: c1(n(nnn1)CCCC(=O)N(CCn1ccc2c1cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H29N7O2/c1-25(11-12-27-10-8-18-5-2-3-6-19(18)27)21(29)7-4-9-28-20(22-23-24-28)17-26-13-15-30-16-14-26/h2-3,5-6,8,10H,4,7,9,11-17H2,1H3
• InChIKey: ARXVEUIMMHKIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.86874163
• LogD (pH = 7.4): 0.91635805
• Log P: 0.9170002
• 摩尔折射率: 127.7056 cm^3
• 极化性: 44.98243 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.86
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 9