N-methyl-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(quinolin-4-ylmethyl)acetamide

• ChemBase编号: 343487
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1ccnc2c1cccc2)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H23N7O2/c1-24(12-15-6-7-20-17-5-3-2-4-16(15)17)19(27)14-26-18(21-22-23-26)13-25-8-10-28-11-9-25/h2-7H,8-14H2,1H3
• InChIKey: LHUPSVFHNZTHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.102743834
• LogD (pH = 7.4): 0.14868969
• Log P: 0.14929508
• 摩尔折射率: 116.7129 cm^3
• 极化性: 40.86987 Å^3
• 极化表面积: 89.27 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: 0.29
• LOG S: -0.08
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6