N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 728664
• 分子式: C21H30N6O4
• 平均质量: 430.5007
• 单一同位素质量: 430.23285347
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1cc2c(OCCO2)cc1)C)C)CN1CCOCC1
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H30N6O4/c1-16(17-5-6-18-19(14-17)31-13-12-30-18)25(2)21(28)4-3-7-27-20(22-23-24-27)15-26-8-10-29-11-9-26/h5-6,14,16H,3-4,7-13,15H2,1-2H3
• InChIKey: CKWVTHGNIUQLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.3987634
• LogD (pH = 7.4): 0.44637978
• Log P: 0.4470219
• 摩尔折射率: 127.6222 cm^3
• 极化性: 44.147755 Å^3
• 极化表面积: 94.84 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: 9
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.5
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 8